Isocyanobenzene

C7H5NCAS 931-54-4103.12 g/mol

Open in Covalent MOL file
C−N+

Properties

Molecular formula
C7H5N
Molar mass
103.12 g/mol
Exact mass
103.0422 Da
Boiling point
50.5 °C
logP
2.24Crippen estimate
Polar surface area
4.4 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
931-54-4
SMILES
[C-]#[N+]c1ccccc1
InChIKey
RCIBIGQXGCBBCT-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H

Weigh it out

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

Names and synonyms

4 names
  • Benzene, isocyano-
  • Phenyl isocyanide
  • Phenyl isonitrile
  • Benzoisonitrile

Work with Isocyanobenzene

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

1-Bromo-4-isocyanobenzene33554-73-350 % similar 2,6-Dimethylphenyl isocyanide2769-71-336 % similar Triphenylaluminum841-76-935 % similar Triphenylborane960-71-435 % similar (1-Isocyanoethyl)benzene17329-20-333 % similar (Isocyanoimino)triphenylphosphorane73789-56-733 % similar Biphenyl92-52-433 % similar para-Quaterphenyl135-70-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzonitrile100-47-0 2-Ethynylpyridine1945-84-2 4-Ethynylpyridine2510-22-7 3-Ethynylpyridine2510-23-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook