N-butylcarbamoyl chloride
n-butyl isocyanide
Conditions | Yield |
---|---|
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; |
Conditions | Yield |
---|---|
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
n-butyl isocyanide
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
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
A
N,N'-bis(n-butyl)oxamide
B
n-butyl isocyanide
Conditions | Yield |
---|---|
With ammonium peroxydisulfate; silver nitrate In dichloromethane; water at 40℃; for 3h; | A 22% B 49% |
B
n-butyl isocyanide
Conditions | Yield |
---|---|
A 47% B n/a |
Conditions | Yield |
---|---|
With sodium iodide; N-butylamine | A n/a B 14% |
Conditions | Yield |
---|---|
With 1,2-dichloro-benzene at 120 - 140℃; | |
With 1,2-dichloro-benzene at 120 - 140℃; |
N-(ethoxycarbonyl)butylamine
A
1,3,5-tributyl-[1,3,5]triazinane-2,4,6-trione
B
n-butyl isocyanide
Conditions | Yield |
---|---|
With calcium oxide at 150 - 200℃; |
Conditions | Yield |
---|---|
With sodium azide; toluene | |
With sodium azide; tetrabutylammomium bromide In toluene at 60℃; for 0.25h; Reagent/catalyst; |
N,N',N'-tributylurea
n-butyl isocyanide
Conditions | Yield |
---|---|
In 1,2-dichloro-benzene at 150℃; Equilibrium constant; Thermodynamic data; |
Conditions | Yield |
---|---|
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; |
Conditions | Yield |
---|---|
In 1,2-dichloro-benzene at 150℃; Equilibrium constant; Thermodynamic data; variation of temperature; |
Conditions | Yield |
---|---|
In ethyl acetate at 60 - 100℃; |
Conditions | Yield |
---|---|
With 1.) MCBPA 1.) 50- deg C, 1 h, acetonitrile, 2.) benzene, 80 deg C, 16 h; Yield given. Multistep reaction; |
n-butyl isocyanide
Conditions | Yield |
---|---|
With copper dichloride In tetrahydrofuran for 0.5h; |
Conditions | Yield |
---|---|
With boron trichloride; triethylamine In benzene for 0.5h; Heating; | 71 % Chromat. |
Conditions | Yield |
---|---|
With pyrographite In ethyl acetate for 5h; Heating; |
hydrogenchloride
1,3,5-tributyl-[1,3,5]triazinane-2,4,6-trione
toluene
n-butyl isocyanide
n-butyl isocyanide
Conditions | Yield |
---|---|
at 240 - 290℃; |
N-(ethoxycarbonyl)butylamine
A
1,3,5-tributyl-[1,3,5]triazinane-2,4,6-trione
B
n-butyl isocyanide
Conditions | Yield |
---|---|
at 200℃; |
1-bromo-4-isocyanatobutane
A
piperidin-2-one
B
1-pyrrolidinecarboxaldehyde
C
n-butyl isocyanide
Conditions | Yield |
---|---|
With tri-n-butyl-tin hydride In benzene at 30℃; for 3h; Product distribution; Further Variations:; Reagents; Temperatures; Photolysis; |
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at -80℃; | |
In toluene at 100℃; Cooling with ice; | |
In chloroform Cooling with ice; Reflux; |
A
n-butyl isocyanide
Conditions | Yield |
---|---|
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 |
Conditions | Yield |
---|---|
In hexane react. PdCl(CONC4H9)(phen) and I2 in hexane under N2 atm.; elem. anal.; |
Conditions | Yield |
---|---|
In hexane react. PdCl(CONC4H9)(dipy) and I2 in hexane under N2 atm.; |
Conditions | Yield |
---|---|
With triethylamine In tetrahydrofuran for 24h; Ambient temperature; | 100% |
With toluene |
n-butyl isocyanide
ethylhydrazine carboxylate
ethyl2-(n-butylcarbamoyl)hydrazine-1-carboxylate
Conditions | Yield |
---|---|
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
n-butyl isocyanide
1,3-Dibutyl-10,10a-dihydro-1H-1,3,4a-triaza-phenanthrene-2,4,9-trione
Conditions | Yield |
---|---|
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
n-butyl isocyanide
methyl 4-<<6-(N-butylureido)indol-1-yl>methyl>-3-methoxybenzoate
Conditions | Yield |
---|---|
In dichloromethane for 72h; | 100% |
n-butyl isocyanide
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
Conditions | Yield |
---|---|
In tetrahydrofuran for 48h; Heating; | 100% |
Conditions | Yield |
---|---|
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
n-butyl isocyanide
4-[3-(butylureido)benzoyl]-1-methylpiperidine
Conditions | Yield |
---|---|
With poly(4-vinyl pyridine) In tetrahydrofuran for 240h; | 100% |
6-(2-Furyl)-1H-purine-2-amine
n-butyl isocyanide
2-Amino-N-n-butyl-6-(2-furyl)-9H-purine-9-carboxamide
Conditions | Yield |
---|---|
With dmap In P2O5; N,N-dimethyl-formamide | 100% |
4-(trimethylsilyl)morpholine
n-butyl isocyanide
Conditions | Yield |
---|---|
In pentane at 0 - 20℃; Inert atmosphere; Schlenk technique; | 100% |
n-butyl isocyanide
Conditions | Yield |
---|---|
In ethanol at 70℃; for 4h; | 99.63% |
n-butyl isocyanide
Conditions | Yield |
---|---|
In ethanol at 70℃; for 4h; | 99.36% |
2-{3-(5-ethyl-4-phenyl-1H-imidazol-1-yl)propoxy}-6-methyl aniline
n-butyl isocyanide
E-5324
Conditions | Yield |
---|---|
In chloroform for 12h; Heating; | 99% |
Conditions | Yield |
---|---|
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
n-butyl isocyanide
Butyl-carbamic acid isopropyl ester
Conditions | Yield |
---|---|
With N,N,N,N,N,N-hexamethylphosphoric triamide; samarium diiodide In tetrahydrofuran at -78℃; | 99% |
Conditions | Yield |
---|---|
With pyridine for 2h; Heating; | 99% |
n-butyl isocyanide
Conditions | Yield |
---|---|
In diethyl ether for 0.5h; Ambient temperature; | 99% |
(S)-2-(4-bromophenyl)-1-methylethanol
n-butyl isocyanide
2-(4-bromophenyl)-1-(S)-methylethyl N-butylcarbamate
Conditions | Yield |
---|---|
With dibutyltin dilaurate In chloroform for 16h; Heating; | 99% |
benzo[d]oxazol-2-yl-(3-hydroxyphenyl)methanone
n-butyl isocyanide
Conditions | Yield |
---|---|
With triethylamine In toluene at 20℃; for 12h; | 99% |
2-(N,N-Diethylaminosulfonyl)benzenesulfonamide
2-(N,N-dimethylaminosulfonyl)benzene-sulfonamide
n-butyl isocyanide
N-(n-Butylamino)carbonyl-2-(N,N-dimethylaminosulfonyl)benzenesulfonamide
Conditions | Yield |
---|---|
With hydrogenchloride; potassium carbonate In water; acetonitrile | 99% |
Conditions | Yield |
---|---|
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
n-butyl isocyanide
4-(((butylcarbamoyl)oxy)methyl)-2-methoxyphenyl acetate
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 20℃; for 72h; | 99% |
Conditions | Yield |
---|---|
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
n-butyl isocyanide
(5R,7R)-[3,3,0]-1-aza-2-oxo-3-oxa-4,4-bis-(4'-t-butylphenyl)-7-(butylcarbamoyloxy)bicyclooctane
Conditions | Yield |
---|---|
With copper(l) chloride In N,N-dimethyl-formamide at 20℃; for 4h; | 98.2% |
2-methyl-but-3-yn-2-ol
n-butyl isocyanide
butylcarbamic acid 1,1-dimethyl-prop-2-ynyl ester
Conditions | Yield |
---|---|
With N,N,N,N,N,N-hexamethylphosphoric triamide; samarium diiodide In tetrahydrofuran at -78℃; | 98% |
Conditions | Yield |
---|---|
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
n-butyl isocyanide
2-Guanidino-benzoimidazole-1-carboxylic acid butylamide
Conditions | Yield |
---|---|
In acetone for 1h; cooling (T< 5 deg C); | 98% |
n-butyl isocyanide
3H-benzimidazo<2,1-c><1,2,4>dithiazol-3-thione
2-butylbenzimidazo<1,2-d><1,2,4>thiadiazol-3(2H)-one
Conditions | Yield |
---|---|
Heating; | 98% |
17β-(N-butylamino)-4-methyl-4-aza-5α-androstan-3-one
n-butyl isocyanide
Conditions | Yield |
---|---|
With morpholine In tetrahydrofuran for 16h; Ambient temperature; | 98% |
n-butyl isocyanide
Conditions | Yield |
---|---|
With morpholine In tetrahydrofuran for 16h; Ambient temperature; | 98% |
phenyl Salicylate
n-butyl isocyanide
A
phenyl-N-butylcarbamate
B
3-butyl-3,4-dihydro-2H-1,3-benzoxazine-2,4-dione
Conditions | Yield |
---|---|
With dmap; triethylamine In dimethyl sulfoxide for 12h; Ambient temperature; | A n/a B 98% |
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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