4-Cyanophenyl isothiocyanate

C₈H₄N₂SCAS 2719-32-6160.19 g/mol

Open in Covalent MOL file

Isothiocyanate Nitrile

Properties

Molecular formula: C₈H₄N₂S
Molar mass: 160.19 g/mol
Exact mass: 160.0095 Da
Melting point: 121 °C
logP: 2.29Crippen estimate
Polar surface area: 36.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Identifiers

CAS number

2719-32-6

SMILES

N#Cc1ccc(N=C=S)cc1

InChIKey

DZFKAXLNKZXNHD-UHFFFAOYSA-N

InChI

InChI=1S/C8H4N2S/c9-5-7-1-3-8(4-2-7)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, 4-isothiocyanato-
Isothiocyanic acid, p-cyanophenyl ester
4-Isothiocyanatobenzonitrile
p-Cyanophenyl isothiocyanate

Work with 4-Cyanophenyl 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bitoscanate4044-65-965 % similar 4-Cyanophenyl isocyanate40465-45-059 % similar Phenyl isothiocyanate103-72-058 % similar 1,4-Dicyanobenzene623-26-752 % similar 4-Isothiocyanatobenzenamine15191-25-052 % similar 4-Fluorophenyl isothiocyanate1544-68-952 % similar 4-Bromophenyl isothiocyanate1985-12-252 % similar P-Tolyl isothiocyanate622-59-352 % similar

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

Same formula

3-Isothiocyanatobenzonitrile3125-78-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook