Product Name

  • Name

    Butyl isocyanate

  • EINECS 203-862-8
  • CAS No. 111-36-4
  • Article Data81
  • CAS DataBase
  • Density 0.87 g/cm3
  • Solubility
  • Melting Point 85.5 °C
  • Formula C5H9NO
  • Boiling Point 115 °C at 760 mmHg
  • Molecular Weight 99.1326
  • Flash Point 17.8 °C
  • Transport Information UN 2485 6.1/PG 1
  • Appearance Colorless to faintly yellow liquid
  • Safety 23-26-28-36/37/39-45
  • Risk Codes 11-21/22-26-34-37-42/43
  • Molecular Structure Molecular Structure of 111-36-4 (Butyl isocyanate)
  • Hazard Symbols FlammableF,VeryT+
  • Synonyms n-Butylisocyanate;Isocyanicacid, butyl ester (6CI,8CI);1-Isocyanatobutane;
  • PSA 29.43000
  • LogP 1.12230

Synthetic route

N-butylcarbamoyl chloride
41891-17-2

N-butylcarbamoyl chloride

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With triethylamine In toluene for 10h; Solvent; Reagent/catalyst; Reflux;95%
With N,N-dimethyl-aniline; 1,2-dichloro-benzene
In 1,2-dichloro-ethane
With triethylamine In Dimethyldisulphide at 0 - 5℃; pH=8 - 8.5;
N-(ethoxycarbonyl)butylamine
591-62-8

N-(ethoxycarbonyl)butylamine

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With Phenyltrichlorosilane at 120 - 165℃; for 0.5h;88.9%
With boron trichloride; triethylamine In benzene for 0.5h; Heating;86 % Chromat.
2-(n-butylamino)-2-oxoacetic acid
29262-59-7

2-(n-butylamino)-2-oxoacetic acid

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With ammonium peroxydisulfate; silver nitrate; copper(II) sulfate In hexane; water at 40℃; for 3h;83%
With ammonium peroxydisulfate; copper diacetate; silver nitrate In hexane; water at 40℃; for 3h;83%
carbon dioxide
124-38-9

carbon dioxide

N-butylamine
109-73-9

N-butylamine

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With di-isopropyl azodicarboxylate; triphenylphosphine In dichloromethane at -78 - 20℃; under 760 Torr;63%
With di-isopropyl azodicarboxylate; triphenylphosphine 1.) dichloromethane, -5 deg C to -10 deg C, 2.) dichloromethane, -78 deg C, ambient temp.; Yield given; Multistep reaction;
2-(n-butylamino)-2-oxoacetic acid
29262-59-7

2-(n-butylamino)-2-oxoacetic acid

A

N,N'-bis(n-butyl)oxamide
14040-75-6

N,N'-bis(n-butyl)oxamide

B

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With ammonium peroxydisulfate; silver nitrate In dichloromethane; water at 40℃; for 3h;A 22%
B 49%
diethyl 2-amino-6-[(hydroxycarbamoyl)-methyl]-azulene-1,3-dicarboxylate

diethyl 2-amino-6-[(hydroxycarbamoyl)-methyl]-azulene-1,3-dicarboxylate

A

diethyl 2-amino-6-{[(N-n-butylamino)-carbonyloxy-carbamoyl]-methyl}-azulene-1,3-dicarboxylate

diethyl 2-amino-6-{[(N-n-butylamino)-carbonyloxy-carbamoyl]-methyl}-azulene-1,3-dicarboxylate

B

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
A 47%
B n/a
4-chloro-phenol
106-48-9

4-chloro-phenol

A

(p-chlorophenyl)methylcarbamate
17576-37-3

(p-chlorophenyl)methylcarbamate

B

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With sodium iodide; N-butylamineA n/a
B 14%
phosgene
75-44-5

phosgene

n-butylamine hydrochloride
3858-78-4

n-butylamine hydrochloride

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With 1,2-dichloro-benzene at 120 - 140℃;
With 1,2-dichloro-benzene at 120 - 140℃;
potassium cyanate
590-28-3

potassium cyanate

phosphoric acid tributyl ester
126-73-8

phosphoric acid tributyl ester

n-butyl isocyanide
111-36-4

n-butyl isocyanide

N-(ethoxycarbonyl)butylamine
591-62-8

N-(ethoxycarbonyl)butylamine

A

1,3,5-tributyl-[1,3,5]triazinane-2,4,6-trione
846-74-2

1,3,5-tributyl-[1,3,5]triazinane-2,4,6-trione

B

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With calcium oxide at 150 - 200℃;
n-valeryl chloride
638-29-9

n-valeryl chloride

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With sodium azide; toluene
With sodium azide; tetrabutylammomium bromide In toluene at 60℃; for 0.25h; Reagent/catalyst;
N,N',N'-tributylurea
29138-75-8

N,N',N'-tributylurea

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
In 1,2-dichloro-benzene at 150℃; Equilibrium constant; Thermodynamic data;
n-butyl isonitrile
2769-64-4

n-butyl isonitrile

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With oxygen; bis(dimethylglyoximato)(PPh3)cobalt(II) under 760 Torr; Rate constant; Ambient temperature; further cobaloxime(II) derivatives as active catalysts of oxygen insertion were investigated at substrat to catalyst ratio: 5-20;
With dimethyl sulfoxide; trifluoroacetic anhydride In dichloromethane at -60 - 20℃; for 0.166667h; Inert atmosphere;
phenyl-N-butylcarbamate
3898-47-3

phenyl-N-butylcarbamate

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
In 1,2-dichloro-benzene at 150℃; Equilibrium constant; Thermodynamic data; variation of temperature;
phosgene
75-44-5

phosgene

N-butylamine
109-73-9

N-butylamine

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
In ethyl acetate at 60 - 100℃;
1-iodo-butane
542-69-8

1-iodo-butane

sodium nitrocyanoamide
108481-27-2

sodium nitrocyanoamide

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With 1.) MCBPA 1.) 50- deg C, 1 h, acetonitrile, 2.) benzene, 80 deg C, 16 h; Yield given. Multistep reaction;
C31H27NP2*C5H10ClNNiO

C31H27NP2*C5H10ClNNiO

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With copper dichloride In tetrahydrofuran for 0.5h;
methyl N-butylcarbamate
2594-21-0

methyl N-butylcarbamate

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With boron trichloride; triethylamine In benzene for 0.5h; Heating;71 % Chromat.
N-butylamine
109-73-9

N-butylamine

trichloromethyl chloroformate
503-38-8

trichloromethyl chloroformate

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With pyrographite In ethyl acetate for 5h; Heating;
hydrogenchloride
7647-01-0

hydrogenchloride

1,3,5-tributyl-[1,3,5]triazinane-2,4,6-trione
846-74-2

1,3,5-tributyl-[1,3,5]triazinane-2,4,6-trione

toluene
108-88-3

toluene

n-butyl isocyanide
111-36-4

n-butyl isocyanide

N-butyl-N'.N'-diphenyl-urea

N-butyl-N'.N'-diphenyl-urea

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
at 240 - 290℃;
N-(ethoxycarbonyl)butylamine
591-62-8

N-(ethoxycarbonyl)butylamine

calcium hydroxide

calcium hydroxide

A

1,3,5-tributyl-[1,3,5]triazinane-2,4,6-trione
846-74-2

1,3,5-tributyl-[1,3,5]triazinane-2,4,6-trione

B

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
at 200℃;
1-bromo-4-isocyanatobutane
71250-87-8

1-bromo-4-isocyanatobutane

A

piperidin-2-one
675-20-7

piperidin-2-one

B

1-pyrrolidinecarboxaldehyde
3760-54-1

1-pyrrolidinecarboxaldehyde

C

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With tri-n-butyl-tin hydride In benzene at 30℃; for 3h; Product distribution; Further Variations:; Reagents; Temperatures; Photolysis;
bis(trichloromethyl) carbonate
32315-10-9

bis(trichloromethyl) carbonate

N-butylamine
109-73-9

N-butylamine

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at -80℃;
In toluene at 100℃; Cooling with ice;
In chloroform Cooling with ice; Reflux;
methyl butyloxamate

methyl butyloxamate

A

n-butyl isocyanide
111-36-4

n-butyl isocyanide

B

sodium-salt of 4-chloro-benzenesulfonic acid amide

sodium-salt of 4-chloro-benzenesulfonic acid amide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: KOH / methanol / 15 °C
2: 83 percent / (NH4)2S2O8 / AgNO3, Cu(OAc)2 / hexane; H2O / 3 h / 40 °C
View Scheme
Multi-step reaction with 2 steps
1: KOH / methanol / 15 °C
2: 49 percent / (NH4)2S2O8 / AgNO3 / CH2Cl2; H2O / 3 h / 40 °C
View Scheme
N,N'-di-n-butylurea
1792-17-2

N,N'-di-n-butylurea

n-butyl isocyanide
111-36-4

n-butyl isocyanide

PdCl(CONHC4H9)(1,10-phenanthroline)

PdCl(CONHC4H9)(1,10-phenanthroline)

iodine
7553-56-2

iodine

Pd(phen)ClI

Pd(phen)ClI

B

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
In hexane react. PdCl(CONC4H9)(phen) and I2 in hexane under N2 atm.; elem. anal.;
PdCl(CONHC4H9)(2,2'-dipyridine)

PdCl(CONHC4H9)(2,2'-dipyridine)

iodine
7553-56-2

iodine

PdClI(bipy)

PdClI(bipy)

B

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Conditions
ConditionsYield
In hexane react. PdCl(CONC4H9)(dipy) and I2 in hexane under N2 atm.;
p-toluidine
106-49-0

p-toluidine

n-butyl isocyanide
111-36-4

n-butyl isocyanide

N-butyl-N’-(4-methylphenyl)urea
22671-74-5

N-butyl-N’-(4-methylphenyl)urea

Conditions
ConditionsYield
With triethylamine In tetrahydrofuran for 24h; Ambient temperature;100%
With toluene
n-butyl isocyanide
111-36-4

n-butyl isocyanide

ethylhydrazine carboxylate
4114-31-2

ethylhydrazine carboxylate

ethyl2-(n-butylcarbamoyl)hydrazine-1-carboxylate
25544-79-0

ethyl2-(n-butylcarbamoyl)hydrazine-1-carboxylate

Conditions
ConditionsYield
In toluene at 0 - 90℃; for 0.075h; Inert atmosphere;100%
In toluene at 20 - 80℃; Inert atmosphere;96%
In toluene at 90℃; for 4h; Inert atmosphere; Cooling with ice;96%
4(1H)-quinolinone
529-37-3

4(1H)-quinolinone

n-butyl isocyanide
111-36-4

n-butyl isocyanide

1,3-Dibutyl-10,10a-dihydro-1H-1,3,4a-triaza-phenanthrene-2,4,9-trione
87722-74-5

1,3-Dibutyl-10,10a-dihydro-1H-1,3,4a-triaza-phenanthrene-2,4,9-trione

Conditions
ConditionsYield
N,N,N',N'-tetramethylguanidine In N,N-dimethyl-formamide for 1h; Ambient temperature;100%
With N,N,N',N'-tetramethylguanidine In N,N-dimethyl-formamide Ambient temperature;
With N,N,N',N'-tetramethylguanidine
methyl 4-<(6-aminoindol-1-yl)methyl>-3-methoxybenzoate
104446-67-5

methyl 4-<(6-aminoindol-1-yl)methyl>-3-methoxybenzoate

n-butyl isocyanide
111-36-4

n-butyl isocyanide

methyl 4-<<6-(N-butylureido)indol-1-yl>methyl>-3-methoxybenzoate
104446-81-3

methyl 4-<<6-(N-butylureido)indol-1-yl>methyl>-3-methoxybenzoate

Conditions
ConditionsYield
In dichloromethane for 72h;100%
n-butyl isocyanide
111-36-4

n-butyl isocyanide

Galantamine
357-70-0

Galantamine

(4aS,6R,8aS)-5,6,9,10,11,12-hexahydro-3-methoxy-11-methyl-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol n-butylcarbamate
138963-44-7

(4aS,6R,8aS)-5,6,9,10,11,12-hexahydro-3-methoxy-11-methyl-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol n-butylcarbamate

Conditions
ConditionsYield
In tetrahydrofuran for 48h; Heating;100%
4-methoxy-phenol
150-76-5

4-methoxy-phenol

n-butyl isocyanide
111-36-4

n-butyl isocyanide

n-butylcarbamic acid 4-methoxyphenyl ester

n-butylcarbamic acid 4-methoxyphenyl ester

Conditions
ConditionsYield
With triethylamine In toluene for 2.5h; Inert atmosphere; Reflux;100%
With pyridine In dichloromethane at 25℃; Yield given;
With pyridine In dichloromethane at 25℃; for 48h; Condensation;
With pyridine In dichloromethane at 25℃; for 48h; Addition;
4-[3-aminobenzoyl]-1-methylpiperidine
288156-90-1

4-[3-aminobenzoyl]-1-methylpiperidine

n-butyl isocyanide
111-36-4

n-butyl isocyanide

4-[3-(butylureido)benzoyl]-1-methylpiperidine
288157-80-2

4-[3-(butylureido)benzoyl]-1-methylpiperidine

Conditions
ConditionsYield
With poly(4-vinyl pyridine) In tetrahydrofuran for 240h;100%
6-(2-Furyl)-1H-purine-2-amine
442682-77-1

6-(2-Furyl)-1H-purine-2-amine

n-butyl isocyanide
111-36-4

n-butyl isocyanide

2-Amino-N-n-butyl-6-(2-furyl)-9H-purine-9-carboxamide
442683-00-3

2-Amino-N-n-butyl-6-(2-furyl)-9H-purine-9-carboxamide

Conditions
ConditionsYield
With dmap In P2O5; N,N-dimethyl-formamide100%
4-(trimethylsilyl)morpholine
13368-42-8

4-(trimethylsilyl)morpholine

n-butyl isocyanide
111-36-4

n-butyl isocyanide

trimethyl-N-butylmorpholin-4-carboxamidosilane

trimethyl-N-butylmorpholin-4-carboxamidosilane

Conditions
ConditionsYield
In pentane at 0 - 20℃; Inert atmosphere; Schlenk technique;100%
4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzohydrazide

4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzohydrazide

n-butyl isocyanide
111-36-4

n-butyl isocyanide

N-butyl-2-(4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carboxamide

N-butyl-2-(4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carboxamide

Conditions
ConditionsYield
In ethanol at 70℃; for 4h;99.63%
3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzohydrazide

3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzohydrazide

n-butyl isocyanide
111-36-4

n-butyl isocyanide

N-butyl-2-(3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carboxamide

N-butyl-2-(3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carboxamide

Conditions
ConditionsYield
In ethanol at 70℃; for 4h;99.36%
2-{3-(5-ethyl-4-phenyl-1H-imidazol-1-yl)propoxy}-6-methyl aniline
141816-27-5

2-{3-(5-ethyl-4-phenyl-1H-imidazol-1-yl)propoxy}-6-methyl aniline

n-butyl isocyanide
111-36-4

n-butyl isocyanide

E-5324
141799-76-0

E-5324

Conditions
ConditionsYield
In chloroform for 12h; Heating;99%
N-butylamine
109-73-9

N-butylamine

n-butyl isocyanide
111-36-4

n-butyl isocyanide

N,N'-di-n-butylurea
1792-17-2

N,N'-di-n-butylurea

Conditions
ConditionsYield
In dichloromethane at 25℃; for 1h;99%
In dichloromethane at 0 - 20℃; for 1h; Inert atmosphere;99%
In tetrahydrofuran
In dichloromethane at 0 - 25℃; for 1h;
In dichloromethane at 0 - 25℃; for 1h;
isopropyl alcohol
67-63-0

isopropyl alcohol

n-butyl isocyanide
111-36-4

n-butyl isocyanide

Butyl-carbamic acid isopropyl ester
36452-62-7

Butyl-carbamic acid isopropyl ester

Conditions
ConditionsYield
With N,N,N,N,N,N-hexamethylphosphoric triamide; samarium diiodide In tetrahydrofuran at -78℃;99%
2-amino-6-methyl-3H-pyrimidin-4-one
3977-29-5

2-amino-6-methyl-3H-pyrimidin-4-one

n-butyl isocyanide
111-36-4

n-butyl isocyanide

N-[(butylamino)carbonyl]-6-methylisocytosine

N-[(butylamino)carbonyl]-6-methylisocytosine

Conditions
ConditionsYield
With pyridine for 2h; Heating;99%
n-butyl isocyanide
111-36-4

n-butyl isocyanide

C-(7-Methoxy-naphthalen-1-yl)-methylamine; hydrochloride

C-(7-Methoxy-naphthalen-1-yl)-methylamine; hydrochloride

1-Butyl-3-(7-methoxy-naphthalen-1-ylmethyl)-urea

1-Butyl-3-(7-methoxy-naphthalen-1-ylmethyl)-urea

Conditions
ConditionsYield
In diethyl ether for 0.5h; Ambient temperature;99%
(S)-2-(4-bromophenyl)-1-methylethanol
918441-54-0

(S)-2-(4-bromophenyl)-1-methylethanol

n-butyl isocyanide
111-36-4

n-butyl isocyanide

2-(4-bromophenyl)-1-(S)-methylethyl N-butylcarbamate
918441-57-3

2-(4-bromophenyl)-1-(S)-methylethyl N-butylcarbamate

Conditions
ConditionsYield
With dibutyltin dilaurate In chloroform for 16h; Heating;99%
benzo[d]oxazol-2-yl-(3-hydroxyphenyl)methanone
946837-62-3

benzo[d]oxazol-2-yl-(3-hydroxyphenyl)methanone

n-butyl isocyanide
111-36-4

n-butyl isocyanide

3-(benzo[d]oxazole-2-carbonyl)phenyl butylcarbamate ester

3-(benzo[d]oxazole-2-carbonyl)phenyl butylcarbamate ester

Conditions
ConditionsYield
With triethylamine In toluene at 20℃; for 12h;99%
2-(N,N-Diethylaminosulfonyl)benzenesulfonamide
77888-52-9

2-(N,N-Diethylaminosulfonyl)benzenesulfonamide

2-(N,N-dimethylaminosulfonyl)benzene-sulfonamide
88372-21-8

2-(N,N-dimethylaminosulfonyl)benzene-sulfonamide

n-butyl isocyanide
111-36-4

n-butyl isocyanide

N-(n-Butylamino)carbonyl-2-(N,N-dimethylaminosulfonyl)benzenesulfonamide
147542-69-6

N-(n-Butylamino)carbonyl-2-(N,N-dimethylaminosulfonyl)benzenesulfonamide

Conditions
ConditionsYield
With hydrogenchloride; potassium carbonate In water; acetonitrile99%
C16H20O2
1352800-33-9

C16H20O2

n-butyl isocyanide
111-36-4

n-butyl isocyanide

C21H29NO3
1352800-51-1

C21H29NO3

Conditions
ConditionsYield
With bis(1,5-cyclooctadiene)diiridium(I) dichloride; (R)-2,2'-bis(diphenylphosphanyl)-1,1'-binaphthyl In 1,2-Dichloropropane at 20℃; for 0.3h; Inert atmosphere;99%
4-(hydroxymethyl)-2-methoxyphenyl acetate
60835-68-9

4-(hydroxymethyl)-2-methoxyphenyl acetate

n-butyl isocyanide
111-36-4

n-butyl isocyanide

4-(((butylcarbamoyl)oxy)methyl)-2-methoxyphenyl acetate
1362456-67-4

4-(((butylcarbamoyl)oxy)methyl)-2-methoxyphenyl acetate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 72h;99%
N-benzylcyclopropanamine
13324-66-8

N-benzylcyclopropanamine

n-butyl isocyanide
111-36-4

n-butyl isocyanide

1-benzyl-3-butyl-1-cyclopropylurea

1-benzyl-3-butyl-1-cyclopropylurea

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0 - 20℃;99%
(5R,7R)-[3,3,0']-1-aza-2-oxo-3-oxa-4,4-bis-(4'-t-butylphenyl)-7-hydroxybicyclooctane
1356856-79-5

(5R,7R)-[3,3,0']-1-aza-2-oxo-3-oxa-4,4-bis-(4'-t-butylphenyl)-7-hydroxybicyclooctane

n-butyl isocyanide
111-36-4

n-butyl isocyanide

(5R,7R)-[3,3,0]-1-aza-2-oxo-3-oxa-4,4-bis-(4'-t-butylphenyl)-7-(butylcarbamoyloxy)bicyclooctane
1379466-15-5

(5R,7R)-[3,3,0]-1-aza-2-oxo-3-oxa-4,4-bis-(4'-t-butylphenyl)-7-(butylcarbamoyloxy)bicyclooctane

Conditions
ConditionsYield
With copper(l) chloride In N,N-dimethyl-formamide at 20℃; for 4h;98.2%
2-methyl-but-3-yn-2-ol
115-19-5

2-methyl-but-3-yn-2-ol

n-butyl isocyanide
111-36-4

n-butyl isocyanide

butylcarbamic acid 1,1-dimethyl-prop-2-ynyl ester
59255-60-6

butylcarbamic acid 1,1-dimethyl-prop-2-ynyl ester

Conditions
ConditionsYield
With N,N,N,N,N,N-hexamethylphosphoric triamide; samarium diiodide In tetrahydrofuran at -78℃;98%
n-butyl isocyanide
111-36-4

n-butyl isocyanide

tert-butyl alcohol
75-65-0

tert-butyl alcohol

tert-butyl butylcarbamate
59255-58-2

tert-butyl butylcarbamate

Conditions
ConditionsYield
With N,N,N,N,N,N-hexamethylphosphoric triamide; samarium diiodide In tetrahydrofuran at -78℃;98%
copper(II) 2-ethylhexanoate In benzene Heating;
2-guanidinobenzimidazole
5418-95-1

2-guanidinobenzimidazole

n-butyl isocyanide
111-36-4

n-butyl isocyanide

2-Guanidino-benzoimidazole-1-carboxylic acid butylamide
78650-23-4

2-Guanidino-benzoimidazole-1-carboxylic acid butylamide

Conditions
ConditionsYield
In acetone for 1h; cooling (T< 5 deg C);98%
n-butyl isocyanide
111-36-4

n-butyl isocyanide

3H-benzimidazo<2,1-c><1,2,4>dithiazol-3-thione
72885-90-6

3H-benzimidazo<2,1-c><1,2,4>dithiazol-3-thione

2-butylbenzimidazo<1,2-d><1,2,4>thiadiazol-3(2H)-one
85997-29-1

2-butylbenzimidazo<1,2-d><1,2,4>thiadiazol-3(2H)-one

Conditions
ConditionsYield
Heating;98%
17β-(N-butylamino)-4-methyl-4-aza-5α-androstan-3-one
153338-65-9

17β-(N-butylamino)-4-methyl-4-aza-5α-androstan-3-one

n-butyl isocyanide
111-36-4

n-butyl isocyanide

17β-(ureylene-N,N'-dibutyl)-4-methyl-4-aza-5α-androstan-3-one

17β-(ureylene-N,N'-dibutyl)-4-methyl-4-aza-5α-androstan-3-one

Conditions
ConditionsYield
With morpholine In tetrahydrofuran for 16h; Ambient temperature;98%
n-butyl isocyanide
111-36-4

n-butyl isocyanide

(4aR,4bS,6aS,7S,9aS,9bS,11aR)-7-Cyclopropylamino-1,4a,6a-trimethyl-1,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-indeno[5,4-f]quinolin-2-one

(4aR,4bS,6aS,7S,9aS,9bS,11aR)-7-Cyclopropylamino-1,4a,6a-trimethyl-1,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-indeno[5,4-f]quinolin-2-one

17β-(ureylene-N-cyclopropyl-N'-butyl)-4-methyl-4-aza-5α-androst-1-ene-3-one

17β-(ureylene-N-cyclopropyl-N'-butyl)-4-methyl-4-aza-5α-androst-1-ene-3-one

Conditions
ConditionsYield
With morpholine In tetrahydrofuran for 16h; Ambient temperature;98%
phenyl Salicylate
118-55-8

phenyl Salicylate

n-butyl isocyanide
111-36-4

n-butyl isocyanide

A

phenyl-N-butylcarbamate
3898-47-3

phenyl-N-butylcarbamate

B

3-butyl-3,4-dihydro-2H-1,3-benzoxazine-2,4-dione
162936-60-9

3-butyl-3,4-dihydro-2H-1,3-benzoxazine-2,4-dione

Conditions
ConditionsYield
With dmap; triethylamine In dimethyl sulfoxide for 12h; Ambient temperature;A n/a
B 98%

Butyl isocyanate Consensus Reports

Reported in EPA TSCA Inventory.

Butyl isocyanate Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid, Poison; DOT Class: 6.1; Label: Poison; DOT Class: 6.1; Label: Poison, Flammable Liquid; DOT Class: 3; Label: Flammable Liquid, Poison

Butyl isocyanate Specification

The N-Butyl isocyanate, with the CAS registry number 111-36-4 and EINECS registry number 203-862-8, has the systematic name of 1-isocyanatobutane. And the molecular formula of this chemical is C5H9NO. It is a kind of colorless to faintly yellow liquid, and belongs to the following product categories: Pharmaceutical Intermediates; Isocyanate; Organics; Isocyanates; Nitrogen Compounds; Organic Building Blocks. In addition, it should be stored at 2-8°C.

The physical properties of N-Butyl isocyanate are as following: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 40.95; (6)ACD/BCF (pH 7.4): 40.95; (7)ACD/KOC (pH 5.5): 496.18; (8)ACD/KOC (pH 7.4): 496.18; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.43 Å2; (13)Index of Refraction: 1.429; (14)Molar Refractivity: 29.3 cm3; (15)Molar Volume: 113.6 cm3; (16)Polarizability: 11.61×10-24cm3; (17)Surface Tension: 29.6 dyne/cm; (18)Density: 0.87 g/cm3; (19)Flash Point: 17.8 °C; (20)Enthalpy of Vaporization: 35.34 kJ/mol; (21)Boiling Point: 115 °C at 760 mmHg; (22)Vapour Pressure: 19.4 mmHg at 25°C.

Preparation and uses of N-Butyl isocyanate: It can be prepared by N-butylamine and phosgene. Add N-butylamine and o-dichlorohenzene to the reactor, and pass hydrogen chloride gas till it is saturated. Pass excess phosgene in the temperature of 110-160°C till the solution becomes clear. Distill and collect the distillation cut before 160°C. Distill again, and collect the distillation cut between 106-120°C. Add anhydrous potassium sulfite, and then filter, the product desired is obtained. In addition, it is used as intermediate in organic systhesis, and it is also used in the production of bactericide Benlate.

You should be cautious while dealing with this chemical. It is a kind of highly flammable chemcial whcih is harmful in contact with skin and if swallowed. It is very toxic by inhalation and irritating to the respiratory system. Besides, it may also cause sensitization by inhalation and skin contact. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N/CCCC
(2)InChI: InChI=1/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3
(3)InChIKey: HNHVTXYLRVGMHD-UHFFFAOYAO

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 250mg/kg (250mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(3), Pg. 53, 1976.
guinea pig LD50 skin > 1gm/kg (1000mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" National Technical Information Service. Vol. OTS0528347,
mouse LC50 inhalation 680mg/m3 (680mg/m3) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(3), Pg. 53, 1976.
mouse LD50 intravenous 1mg/kg (1mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05701,
mouse LD50 oral 150mg/kg (150mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(3), Pg. 53, 1976.
rabbit LDLo skin 6gm/kg (6000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: FOOD INTAKE (ANIMAL)
National Technical Information Service. Vol. OTS0528441,
rat LC50 inhalation 3gm/m3(3000mg/m3) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(3), Pg. 53, 1976.
rat LD50 oral 600mg/kg (600mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(3), Pg. 53, 1976.

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