chempirical

Benzyl isothiocyanate

C8H7NSCAS 622-78-6149.21 g/mol

Open in Covalent MOL file
SN
Isothiocyanate

Properties

Molecular formula
C8H7NS
Molar mass
149.21 g/mol
Exact mass
149.0299 Da
Density
1.1234 g/mL (at 20 °C)
Melting point
41 °C
Boiling point
243 °C
logP
2.29Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
622-78-6
SMILES
S=C=NCc1ccccc1
InChIKey
MDKCFLQDBWCQCV-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

11 names
  • Benzene, (isothiocyanatomethyl)-
  • Isothiocyanic acid, benzyl ester
  • (Isothiocyanatomethyl)benzene
  • Benzyl mustard oil
  • AB 2
  • Tromacaps
  • Tromalyt
  • Urogran
  • Phenylmethyl isothiocyanate
  • NSC 118976
  • 1-(Isothiocyanatomethyl)benzene

Work with Benzyl isothiocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Phenethyl isothiocyanate2257-09-265 % similar 3-Phenylpropyl isothiocyanate2627-27-263 % similar 1-Fluoro-4-(isothiocyanatomethyl)benzene2740-88-761 % similar 1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-961 % similar 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-061 % similar 1-Chloro-3-(isothiocyanatomethyl)benzene3694-58-460 % similar Benzyl isocyanate3173-56-656 % similar 4-Methoxybenzyl isothiocyanate3694-57-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Methylbenzothiazole120-75-2 Benzo(b)thiophen-5-amine20532-28-9 4-(Methylthio)benzonitrile21382-98-9 Tropeolin3012-37-1 2-(Phenylthio)acetonitrile5219-61-4 2-Methylphenyl isothiocyanate614-69-7 3-Methylphenyl isothiocyanate621-30-7 P-Tolyl isothiocyanate622-59-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia