chempirical

3-Isothiocyanatobenzonitrile

C8H4N2SCAS 3125-78-8160.19 g/mol

Open in Covalent MOL file
NNS
IsothiocyanateNitrile

Properties

Molecular formula
C8H4N2S
Molar mass
160.19 g/mol
Exact mass
160.0095 Da
logP
2.29Crippen estimate
Polar surface area
36.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
3125-78-8
SMILES
N#Cc1cccc(N=C=S)c1
InChIKey
UXCYPHCFQAFVFH-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H

Weigh it out

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

Names and synonyms

4 names
  • Benzonitrile, 3-isothiocyanato-
  • Isothiocyanic acid, m-cyanophenyl ester
  • m-Cyanophenyl isothiocyanate
  • 3-Cyanophenyl isothiocyanate

Work with 3-Isothiocyanatobenzonitrile

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Phenyl isothiocyanate103-72-055 % similar 3-Chlorophenyl isothiocyanate2392-68-955 % similar 3-Fluorophenyl isothiocyanate404-72-855 % similar Isophthalonitrile626-17-554 % similar 3-Bromophenyl isothiocyanate2131-59-153 % similar 3-Methylphenyl isothiocyanate621-30-753 % similar 3-Ethylphenyl isothiocyanate19241-20-449 % similar 1-Isothiocyanato-3-methoxybenzene3125-64-249 % similar

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

Same formula

4-Cyanophenyl isothiocyanate2719-32-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook