4-Cyanophenyl isothiocyanate

C8H4N2SCAS 2719-32-6160.19 g/mol

Open in Covalent MOL file
NNS
IsothiocyanateNitrile

Properties

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

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

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 4-Iodophenylisothiocyanate2059-76-952 % 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