Product Name

  • Name

    Benzyl isothiocyanate

  • EINECS 210-753-9
  • CAS No. 622-78-6
  • Article Data156
  • CAS DataBase
  • Density 1.02 g/cm3
  • Solubility Hydrolyzes in water.
  • Melting Point 41 °C
  • Formula C8H7NS
  • Boiling Point 243.8 °C at 760 mmHg
  • Molecular Weight 149.216
  • Flash Point 100.4 °C
  • Transport Information 2810
  • Appearance Clear yellow liquid
  • Safety 26-36/37/39
  • Risk Codes 20/21/22-36/37/38-42/43
  • Molecular Structure Molecular Structure of 622-78-6 (Benzyl isothiocyanate)
  • Hazard Symbols HarmfulXn,CorrosiveC,ToxicT
  • Synonyms Isothiocyanicacid, benzyl ester (6CI,8CI);(Isothiocyanatomethyl)benzene;1-(Isothiocyanatomethyl)benzene;Benzyl isothiocyanate;Benzyl mustardoil;NSC 118976;Phenylmethyl isothiocyanate;Tromacaps;Tromalyt;Urogran;
  • PSA 44.45000
  • LogP 2.28940

Synthetic route

sodium thiocyanide
540-72-7

sodium thiocyanide

benzyl bromide
100-39-0

benzyl bromide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In N,N,N,N,N,N-hexamethylphosphoric triamide100%
In acetonitrile at 60℃; for 1h; Solvent; Inert atmosphere;
carbon disulfide
75-15-0

carbon disulfide

benzylamine
100-46-9

benzylamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
Stage #1: carbon disulfide; benzylamine With potassium carbonate In water at 20℃; for 1h; Inert atmosphere;
Stage #2: With 1,3,5-trichloro-2,4,6-triazine In dichloromethane; water at 0℃; for 0.5h; Inert atmosphere;
Stage #3: With sodium hydroxide In dichloromethane; water pH=11; Inert atmosphere;
99%
Stage #1: carbon disulfide; benzylamine In dimethyl sulfoxide for 0.25h; Inert atmosphere;
Stage #2: With N-benzyl-trimethylammonium hydroxide In dimethyl sulfoxide for 2h; Inert atmosphere;
97%
Stage #1: carbon disulfide; benzylamine With triethylamine In dichloromethane at 20℃; for 0.0833333h;
Stage #2: With 4‐(4,6‐dimethoxy‐1,3,5‐triazin‐2‐yl)‐4‐methylmorpholinium toluene‐4‐sulfonate In dichloromethane at 90℃; for 0.05h; Reagent/catalyst; Microwave irradiation;
92%
potassium thioacyanate
333-20-0

potassium thioacyanate

benzyl chloride
100-44-7

benzyl chloride

A

benzyl thiocyanate
3012-37-1

benzyl thiocyanate

B

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
bis-aza-crown II In 1,2-dichloro-benzene at 180℃; for 1.83333h; Substitution; Benzylation;A 98%
B 2%
With bis(triphenylphosphine)iminium chloride In 1,2-dichloro-benzene at 180℃; for 3h;A n/a
B 82.1%
With benzyltrimethylammonium chloride In 1,2-dichloro-benzene at 180℃; for 1.5h; Product distribution; var. quaternary ammonium salts (also dibenzo-18-crown-6 with quaternary ammonium groups); var. reaction time;A 80%
B 20%
benzyldithiocarbamate triethylamine salt
43009-20-7

benzyldithiocarbamate triethylamine salt

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With iodine; triethylamine In acetonitrile at 5℃; Cooling with ice;97%
With sodium persulfate; potassium carbonate In water at 20℃; for 1h; Green chemistry; chemoselective reaction;97%
With [bis(acetoxy)iodo]benzene; triethylamine In acetonitrile Cooling with ice;93%
o-phenyl benzylcarbamothioate
2540-60-5

o-phenyl benzylcarbamothioate

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With sodium hydroxide In dichloromethane at 20℃; for 1h;97%
N-benzyldithiocarbamic acid
15867-06-8

N-benzyldithiocarbamic acid

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With 1,1'-(ethane-1,2-diyl)dipyridinium bistribromide; triethylamine In acetonitrile Cooling with ice;96%
With cobalt(II) chloride hexahydrate; sodium hydrogencarbonate In ethyl acetate at 20℃; for 1h;
With Togni's reagent In tetrahydrofuran at 20℃; for 1h; Schlenk technique; Inert atmosphere;
With dmap; di-tert-butyl dicarbonate In ethanol at -5 - 20℃;
Benzyl isocyanide
88333-03-3, 10340-91-7

Benzyl isocyanide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With sulfur; rhodium hydrido (PEt3)3 complex In acetone for 2.5h; Heating;95%
With selenium; sulfur; triethylamine In tetrahydrofuran for 1h; Heating;81%
With sulfur; triethylamine; tellurium In tetrahydrofuran for 3.5h; Heating;79%
With sulfur; 1,8-diazabicyclo[5.4.0]undec-7-ene at 40℃; for 5h; Green chemistry;75%
With sulfur; Mo(O)(S2CNEt2)2 In acetone at 56℃; for 72h;67%
benzylamine
100-46-9

benzylamine

phenylcarbonochloridothioate
1005-56-7

phenylcarbonochloridothioate

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With sodium hydroxide In dichloromethane at 0 - 20℃; for 6h;95%
With triethylamine In dichloromethane at 0 - 20℃; for 15h;87%
carbon disulfide
75-15-0

carbon disulfide

(benzylimino)triphenylphosphorane

(benzylimino)triphenylphosphorane

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In benzene for 2h; Heating;93%
1,1'-Thiocarbonyldi-2(1H)-pyridone
102368-13-8

1,1'-Thiocarbonyldi-2(1H)-pyridone

benzylamine
100-46-9

benzylamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In dichloromethane for 1h; Ambient temperature;92%
benzyl-dithiocarbamic acid; compound with 1,4-diaza-bicyclo[2.2.2]octane

benzyl-dithiocarbamic acid; compound with 1,4-diaza-bicyclo[2.2.2]octane

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With triethylamine; dimethylsilicon dichloride In dichloromethane at 20℃; for 4h;92%
With bis(trichloromethyl) carbonate In chloroform at 0 - 20℃; for 4.5h;
C8H8NS2(1-)

C8H8NS2(1-)

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With iron(III) chloride; sodium acetate In acetone at 20℃; for 2h;92%
di-2-pyridyl thionocarbonate
96989-50-3

di-2-pyridyl thionocarbonate

benzylamine
100-46-9

benzylamine

A

2-hydroxypyridin
142-08-5

2-hydroxypyridin

B

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In dichloromethane for 0.0833333h; Ambient temperature;A n/a
B 90%
thiophosgene
463-71-8

thiophosgene

benzylamine
100-46-9

benzylamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h; Cooling with ice;89%
With sodium hydrogencarbonate In dichloromethane; water at 0 - 20℃; for 1h;79%
With water
potassium thioacyanate
333-20-0

potassium thioacyanate

benzyl chloride
100-44-7

benzyl chloride

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With dibenzo-18-crown-6 with quaternary ammonium groups 1+(CH3)2CH2C6H5Br1-> In 1,2-dichloro-benzene at 180℃; for 2h;88%
carbon disulfide
75-15-0

carbon disulfide

N'-benzyl-N,N-dimethylacetimidamide

N'-benzyl-N,N-dimethylacetimidamide

A

thioisobutyramide
13515-65-6

thioisobutyramide

B

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In neat (no solvent) at 20℃; Schlenk technique; Inert atmosphere;A n/a
B 85%
phenylacetohydroximoyl chloride
701-72-4

phenylacetohydroximoyl chloride

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With OuadraPure Thiaurea resin; SIO2-pyridine In acetonitrile at 50℃; for 0.166667h; Flow reactor;84%
(trifluoromethyl)trimethylsilane
81290-20-2

(trifluoromethyl)trimethylsilane

benzylamine
100-46-9

benzylamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With sulfur; potassium fluoride In tetrahydrofuran at 20℃; for 1h; Inert atmosphere;84%
dimethyl acetylenedicarboxylate
762-42-5

dimethyl acetylenedicarboxylate

3-Benzyl-5-(benzylamino)-4-(dimethylamino)-2-(methylthio)thiazolium chloride

3-Benzyl-5-(benzylamino)-4-(dimethylamino)-2-(methylthio)thiazolium chloride

A

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

B

1-Benzyl-5-(dimethylamino)-2-(methylthio)-3,4-bis(methoxycarbonyl)pyrrole

1-Benzyl-5-(dimethylamino)-2-(methylthio)-3,4-bis(methoxycarbonyl)pyrrole

Conditions
ConditionsYield
With 2,6-dichloro-benzonitrile In dichloromethane for 1h; Ambient temperature;A n/a
B 81%
di-2-pyridyl thionocarbonate
96989-50-3

di-2-pyridyl thionocarbonate

benzylamine
100-46-9

benzylamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In diethyl ether at 2℃; for 0.25h;81%
In N,N-dimethyl-formamide at 55℃; for 1.5h; Molecular sieve;
In dichloromethane Inert atmosphere;
carbon disulfide
75-15-0

carbon disulfide

N-benzyl-2,2,2-trifluoroacetamide
7387-69-1

N-benzyl-2,2,2-trifluoroacetamide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With sodium hydroxide; potassium carbonate In acetonitrile at 25℃; for 0.25h;77%
2-Phenylnitroethane
6125-24-2

2-Phenylnitroethane

thiourea
17356-08-0

thiourea

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With p-chlorphenylisocyanate; triethylamine In benzene for 5h; Heating;73%
benzylamine
100-46-9

benzylamine

sodium 2-bromo-2,2-difluoro-acetate

sodium 2-bromo-2,2-difluoro-acetate

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With sulfur; potassium phosphate; copper(l) iodide In acetonitrile at 100℃; for 12h; Schlenk technique;72%
With sulfur; copper(l) iodide In acetonitrile at 100℃; for 12h;72%
carbon disulfide
75-15-0

carbon disulfide

benzyl azide
622-79-7

benzyl azide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With triphenylphosphine In chloroform at 20℃; for 2h;71%
hydratropic acid
492-37-5, 2328-24-7

hydratropic acid

di-2-pyridyl thionocarbonate
96989-50-3

di-2-pyridyl thionocarbonate

benzylamine
100-46-9

benzylamine

A

(+/-)-N-benzyl-2-phenylpropanamide
116342-25-7, 58265-34-2

(+/-)-N-benzyl-2-phenylpropanamide

B

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
dmap In diethyl ether at 20℃; Product distribution;A 34%
B 59%
benzyl chloride
100-44-7

benzyl chloride

poly(vinylbenzyltriphenylphosphonium)*SCN(-)

poly(vinylbenzyltriphenylphosphonium)*SCN(-)

A

benzyl thiocyanate
3012-37-1

benzyl thiocyanate

B

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In benzene for 3h; Heating;A 56%
B n/a
trimethylsilyl isothiocyanate
2290-65-5

trimethylsilyl isothiocyanate

benzyl thiocyanate
3012-37-1

benzyl thiocyanate

A

benzyl bromide
100-39-0

benzyl bromide

B

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In N,N,N,N,N,N-hexamethylphosphoric triamide at 60℃; for 24h; Product distribution; rearrangement of benzyl thiocyanate;A 16%
B 55%
sodium thiocyanide
540-72-7

sodium thiocyanide

benzyl chloride
100-44-7

benzyl chloride

A

benzyl thiocyanate
3012-37-1

benzyl thiocyanate

B

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
bis-aza-crown II In 1,2-dichloro-benzene at 180℃; for 1.5h; Substitution; Benzylation;A 46%
B 54%
benzylglucosinolate

benzylglucosinolate

A

benzyl thiocyanate
3012-37-1

benzyl thiocyanate

B

phenylacetonitrile
140-29-4

phenylacetonitrile

C

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With Lepidium sativum seeds In neat (no solvent) at 125℃; for 1h; Product distribution; various temperatures, various times;A 6.9%
B 41.5%
C 51.6%
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

o-toluidine
95-53-4

o-toluidine

N-benzyl-N'-(2-methylphenyl)thiourea
40288-37-7

N-benzyl-N'-(2-methylphenyl)thiourea

Conditions
ConditionsYield
In hexane for 16h; Reflux;100%
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-methylaniline
100-61-8

N-methylaniline

N'-benzyl-N-methyl-N-phenyl-thiourea
70741-04-7

N'-benzyl-N-methyl-N-phenyl-thiourea

Conditions
ConditionsYield
In ethanol at 25 - 30℃; for 1h;100%
With ethanol
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

benzylamine
100-46-9

benzylamine

dibenzyl thiourea

dibenzyl thiourea

Conditions
ConditionsYield
In hexane at 20℃; for 2h;100%
In dichloromethane at 20℃;98%
In chloroform for 0.5h; Heating;88%
oxalyl dichloride

oxalyl dichloride

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

3-Benzyl-2,2-dichloro-thiazolidine-4,5-dione
91466-87-4

3-Benzyl-2,2-dichloro-thiazolidine-4,5-dione

Conditions
ConditionsYield
Ambient temperature;100%
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

aniline
62-53-3

aniline

1-benzyl-3-phenylthiourea
726-25-0

1-benzyl-3-phenylthiourea

Conditions
ConditionsYield
In hexane for 14h; Reflux;100%
In tert-butyl alcohol for 4h; Reflux;95%
In ethanol for 2h; Reflux;59%
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

formic acid hydrazide
624-84-0

formic acid hydrazide

N-benzyl-2-formylhydrazinecarbothioamide
93114-14-8

N-benzyl-2-formylhydrazinecarbothioamide

Conditions
ConditionsYield
In tetrahydrofuran at 60℃; for 5h;100%
In ethanol for 1h; Heating;38%
In tetrahydrofuran at 20℃;
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

methylamine
74-89-5

methylamine

1-methyl-3-benzyl thiourea
2740-94-5

1-methyl-3-benzyl thiourea

Conditions
ConditionsYield
In water at 20℃;100%
In acetone at 20℃; for 8h;
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

3-Ethyl-4(3H)-quinazolinone-2-ylmercaptoacetic acid hydrazide
171001-13-1

3-Ethyl-4(3H)-quinazolinone-2-ylmercaptoacetic acid hydrazide

1-[(3-ethyl-4-oxo-3,4-dihydroquinazolin-2-yl)mercaptoacetyl]-4-benzylthiosemicarbazide
1140176-73-3

1-[(3-ethyl-4-oxo-3,4-dihydroquinazolin-2-yl)mercaptoacetyl]-4-benzylthiosemicarbazide

Conditions
ConditionsYield
In ethanol for 5h; Reflux;100%
5-Aminoquinoline
611-34-7

5-Aminoquinoline

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

C17H15N3S
1255211-35-8

C17H15N3S

Conditions
ConditionsYield
In methanol for 1h; Reflux;100%
1,4-bis(3-aminopropyl)piperazine
7209-38-3

1,4-bis(3-aminopropyl)piperazine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N,N'-bis[3-(N'-benzylthioureido)propyl]piperazine
507456-28-2

N,N'-bis[3-(N'-benzylthioureido)propyl]piperazine

Conditions
ConditionsYield
In tetrahydrofuran at 20℃;100%
1-(3-aminophenyl)ethanone
99-03-6

1-(3-aminophenyl)ethanone

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

C16H16N2OS
332869-56-4

C16H16N2OS

Conditions
ConditionsYield
In hexane for 10h; Reflux;100%
(R,R)-1,2-diphenylethylenediamine
35132-20-8

(R,R)-1,2-diphenylethylenediamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

1,1'-((1R,2R)-1,2-diphenylethane-1,2-diyl)bis(3-benzylthiourea)

1,1'-((1R,2R)-1,2-diphenylethane-1,2-diyl)bis(3-benzylthiourea)

Conditions
ConditionsYield
In dichloromethane at 20℃;100%
8-amino-6-imino-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-hydrocarbonate-dihydrate

8-amino-6-imino-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-hydrocarbonate-dihydrate

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-Benzyl-N'-(6-imino-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-8-yl)-thiourea

N-Benzyl-N'-(6-imino-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-8-yl)-thiourea

Conditions
ConditionsYield
99.5%
4-((4-(pyridin-2-yl)pyrimidin-2-yl)amino)benzohydrazide

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

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-benzyl-2-(4-((4-(pyridin-2-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

N-benzyl-2-(4-((4-(pyridin-2-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

Conditions
ConditionsYield
In ethanol at 70℃; for 4h;99.14%
4-((4-phenylpyrimidin-2-yl)amino)benzohydrazide

4-((4-phenylpyrimidin-2-yl)amino)benzohydrazide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-benzyl-2-(4-((4-phenylpyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

N-benzyl-2-(4-((4-phenylpyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

Conditions
ConditionsYield
In ethanol at 70℃; for 4h;99.08%
propylamine
107-10-8

propylamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

1-benzyl-3-n-propylthiourea
3911-44-2

1-benzyl-3-n-propylthiourea

Conditions
ConditionsYield
In dichloromethane at 20℃; for 16h; Addition;99%
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

6,7-methylenedioxy-4-(1-piperazinyl)quinazoline
205260-03-3

6,7-methylenedioxy-4-(1-piperazinyl)quinazoline

N-Benzyl-4-(6,7-methylenedioxy-4-quinazolinyl)-1-piperazinethiocarboxamide

N-Benzyl-4-(6,7-methylenedioxy-4-quinazolinyl)-1-piperazinethiocarboxamide

Conditions
ConditionsYield
99%
2-Hydrazino-N-(naphth-1-ylmethyl)-2-oxo-acetamide
872966-24-0

2-Hydrazino-N-(naphth-1-ylmethyl)-2-oxo-acetamide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

1-(naphth-1-ylmethylaminooxalyl)-4-benzyl-thiosemicarbazide
872966-28-4

1-(naphth-1-ylmethylaminooxalyl)-4-benzyl-thiosemicarbazide

Conditions
ConditionsYield
In 1,4-dioxane99%
2-iodophenylamine
615-43-0

2-iodophenylamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-benzyl-2-aminobenzo[d]thiazole
21816-82-0

N-benzyl-2-aminobenzo[d]thiazole

Conditions
ConditionsYield
With copper(II) nitrate trihydrate; N,N,N,N,-tetramethylethylenediamine; sodium hydrogencarbonate In water at 80℃; for 2h; Temperature;99%
With 1,10-Phenanthroline; sodium hydrogencarbonate In water at 80℃; for 2h;85%
With copper(l) iodide; potassium carbonate In dimethyl sulfoxide at 95℃; for 24h; Inert atmosphere;73%
With tetrabutylammomium bromide; copper(I) bromide In dimethyl sulfoxide at 40℃; for 20h;70%
With iron(III) trifluoride; 1,10-Phenanthroline; triethylamine In dimethyl sulfoxide at 80℃; for 2h;60%
3'-amino-3'-deoxy-5'-O-triphenylmethyl-β-D-thymidine
124355-25-5

3'-amino-3'-deoxy-5'-O-triphenylmethyl-β-D-thymidine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-(3'-deoxy-5'-O-triphenylmethyl-β-D-thymidin-3'-yl)-N'-benzylthiourea
1271302-36-3

N-(3'-deoxy-5'-O-triphenylmethyl-β-D-thymidin-3'-yl)-N'-benzylthiourea

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 0 - 20℃; Inert atmosphere;99%
diethyl cis-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarboxylate

diethyl cis-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarboxylate

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

(4,5-trans, 2Z)-diethyl 4-benzoyl-2-(benzylimino)-5-(4-nitrophenyl)dihydrothiophene-3,3(2H)-dicarboxylate

(4,5-trans, 2Z)-diethyl 4-benzoyl-2-(benzylimino)-5-(4-nitrophenyl)dihydrothiophene-3,3(2H)-dicarboxylate

Conditions
ConditionsYield
With aluminum (III) chloride In nitromethane at 30℃; for 0.0833333h; Schlenk technique;99%
8-(1-hydrazonoethyl)-7-butoxy-4-methylcoumarin

8-(1-hydrazonoethyl)-7-butoxy-4-methylcoumarin

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

C24H27N3O3S

C24H27N3O3S

Conditions
ConditionsYield
In ethanol; N,N-dimethyl-formamide for 8h; Reflux;99%
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

2-phenoxyaniline
2688-84-8

2-phenoxyaniline

C20H18N2OS

C20H18N2OS

Conditions
ConditionsYield
In dichloromethane at 23℃; for 24h;99%
N-benzyloxetan-3-amine

N-benzyloxetan-3-amine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

C18H20N2OS

C18H20N2OS

Conditions
ConditionsYield
In dichloromethane at 20℃; for 3h;99%
3-((4-(pyridine-2-yl)pyrimidin-2-yl)amino)benzohydrazide

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

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-benzyl-2-(3-((4-(pyridin-2-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

N-benzyl-2-(3-((4-(pyridin-2-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

Conditions
ConditionsYield
In ethanol at 70℃; for 4h;98.95%
3-((4-(pyridin-4-yl)pyrimidin-2-yl)amino)benzohydrazide

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

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-benzyl-2-(3-((4-(pyridin-4-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

N-benzyl-2-(3-((4-(pyridin-4-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

Conditions
ConditionsYield
In ethanol at 70℃; for 4h;98.66%
4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzohydrazide

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

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-benzyl-2-(4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

N-benzyl-2-(4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

Conditions
ConditionsYield
In ethanol at 70℃; for 4h;98.6%
4-((4-(pyridin-4-yl)pyrimidin-2-yl)amino)benzohydrazide

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

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-benzyl-2-(4-((4-(pyridin-4-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

N-benzyl-2-(4-((4-(pyridin-4-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

Conditions
ConditionsYield
In ethanol at 70℃; for 4h;98.33%

Benzyl isothiocyanate Chemical Properties

Molecular Formula: C8H7NS
Molar mass: 149.21 g/mol
EINECS: 210-753-9
Density: 1.02 g/cm3
Flash Point: 100.4 °C
Index of Refraction: 1.56
Boiling Point: 243.8 °C at 760 mmHg
Vapour Pressure: 0.0491 mmHg at 25°C
Melting point: 41 °C
Storage temp: 2-8°C
Sensitive: Moisture Sensitive
Appearance: Clear yellow liquid
Structure of Benzyl isothiocyanate (622-78-6):

XLogP3-AA: 3.2
H-Bond Donor: 0
H-Bond Acceptor: 1
IUPAC Name: Isothiocyanatomethylbenzene
Canonical SMILES: C1=CC=C(C=C1)CN=C=S
InChI: InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 
InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N

Benzyl isothiocyanate Uses

 Molsidomine (25717-80-0) is used as harmaceutical Intermediates.

Benzyl isothiocyanate Toxicity Data With Reference

1.    

mmo-sat 150 µg/plate ABCHA6 44,3017,80

2.    

ipr-rat LDLo:100 mg/kg

    ARZNAD    Arzneimittel-Forschung. Drug Research. 16 (1966),870.
3.    

ipr-mus LDLo:100 mg/kg

    ARZNAD    Arzneimittel-Forschung. Drug Research. 21 (1971),121.
4.    

scu-mus LD50:150 mg/kg

    ARZNAD    Arzneimittel-Forschung. Drug Research. 5 (1955),505.

Carcinogenicity of Benzyl isothiocyanate (622-78-6) hasn't been listed as a carcinogen by NTP, IARC,ACGIH, or CA Prop 65. And its toxicological properties have not been fully investigated.You can see actual entry in RTECS for complete information.

Benzyl isothiocyanate Consensus Reports

Reported in EPA TSCA Inventory.

Benzyl isothiocyanate Safety Profile

Poison by intraperitoneal and subcutaneous routes. Intensely irritating. Mutation data reported. Moderate fire hazard via heat, flame, and oxidizers. To fight fire, use water, spray, foam, dry chemical. When heated to decomposition it emits very toxic NOx and SOx. See also ESTERS and THIOCYANATES.
 

Hazard Note: Corrosive/Harmful/Store under nitrogen
Hazard Codes: Xn,C,T
Risk Statements:
20:  Harmful by inhalation
21:  Harmful in contact with skin
22:  Harmful if swallowed 
36:  Irritating to the eyes
37:  Irritating to the respiratory system
38:  Irritating to the skin
42:  May cause sensitization by inhalation
43:  May cause sensitization by skin contact
Safety Statements:
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:  Wear suitable protective clothing 
37:  Wear suitable gloves
39:  Wear eye/face protection

Benzyl isothiocyanate Specification

 Benzyl isothiocyanate (622-78-6) also can be called Benzene, (isothiocyanatomethyl)- ; (Isothiocyanatomethyl)benzol ; a-Isothiocyanatotoluene ; (isothiocyanatomethyl)benzene ; Toluene, .alpha.-isothiocyanato- ; PMITC cpd .It is hazardous,so the first aid measures and others should be known.Such as: When on the skin: first,should  flush skin with plenty of water immediatelyfor at least 15 minutes while removing contaminated clothing. Secondly,Get shoesmedical aid . Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids.Then get medical aid soon.While ,it's Inhaled: Remove from exposure and move to fresh air immediately.Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product : Do not induce vomiting, and get medical aid immediately.Notes to physician: Treat supportively and symptomatically.
In addition, Benzyl isothiocyanate (622-78-6) can be stable under normal temperature and pressure conditions.It is not compatible with strong oxidizing agents, and not be exposured to moist air or water and direct sunlight.And also prevent it to broken down into hazardous decomposition products: hydrogen cyanide, carbon dioxide, carbon monoxide.

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