chempirical

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

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

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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

2,6-Dimethylphenyl isocyanide2769-71-336 % similar Triphenylborane960-71-435 % similar Biphenyl92-52-433 % similar Para-quaterphenyl135-70-632 % similar 1,1′:4′,1′′:4′′,1′′′:4′′′,1′′′′:4′′′′,1′′′′′-Sexiphenyl4499-83-632 % similar Terphenyl92-94-432 % similar Phenylboronic acid98-80-630 % similar Bibenzyl103-29-730 % similar

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

Same formula

Benzonitrile100-47-0 2-Ethynylpyridine1945-84-2 3-Ethynylpyridine2510-23-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook