4-Cyanophenyl isocyanate

C8H4N2OCAS 40465-45-0144.13 g/mol

Open in Covalent MOL file
NNO
IsocyanateNitrile

Properties

Molecular formula
C8H4N2O
Molar mass
144.13 g/mol
Exact mass
144.0324 Da
Melting point
102–102.5 °C
Boiling point
129–132 °C (at 12 Torr)
logP
1.53Crippen estimate
Polar surface area
53.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
40465-45-0
SMILES
N#Cc1ccc(N=C=O)cc1
InChIKey
TVSXDZNUTPLDKY-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2O/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-isocyanato-
  • 4-Isocyanatobenzonitrile
  • p-Cyanophenyl isocyanate
  • 4-Cyano-isocyanatobenzene

Work with 4-Cyanophenyl isocyanate

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

p-Phenylene diisocyanate104-49-465 % similar 4-Cyanophenyl isothiocyanate2719-32-659 % similar Phenyl isocyanate103-71-958 % similar 4-Chlorophenyl isocyanate104-12-154 % similar 1,4-Dicyanobenzene623-26-752 % similar Methylene diphenyl diisocyanate101-68-852 % similar 4-Fluorophenyl isocyanate1195-45-552 % similar 4,4′,4′′-Triphenylmethane triisocyanate2422-91-552 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Isocyanatobenzonitrile16413-26-6 4-Hydroxybenzene-1,2-dicarbonitrile30757-50-7 2-Isocyanatobenzonitrile42066-86-4

Elsewhere

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