chempirical

2-Cyanobenzeneacetonitrile

C9H6N2CAS 3759-28-2142.16 g/mol

Open in Covalent MOL file
NN
Nitrile

Properties

Molecular formula
C9H6N2
Molar mass
142.16 g/mol
Exact mass
142.0531 Da
Melting point
79–80 °C
logP
1.62Crippen estimate
Polar surface area
47.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
3759-28-2
SMILES
N#CCc1ccccc1C#N
InChIKey
GKHSEDFDYXZGCG-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5H2

Weigh it out

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

Names and synonyms

12 names
  • Benzeneacetonitrile, 2-cyano-
  • o-Tolunitrile, α-cyano-
  • α-Cyano-o-tolunitrile
  • o-Cyanobenzyl cyanide
  • α-Cyano-o-toluonitrile
  • 1-Cyano-2-(cyanomethyl)benzene
  • (o-Cyanophenyl)acetonitrile
  • 2-Cyanobenzyl cyanide
  • (2-Cyanophenyl)acetonitrile
  • Homophthalonitrile
  • 2-(Cyanomethyl)benzonitrile
  • NSC 340237

Work with 2-Cyanobenzeneacetonitrile

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

1,2-Benzenediacetonitrile613-73-065 % similar 2-Cyanobenzyl bromide22115-41-957 % similar 2-Cyanobenzyl chloride612-13-557 % similar (2-Bromophenyl)acetonitrile19472-74-354 % similar Phthalonitrile91-15-652 % similar 2-Methylphenylacetonitrile22364-68-752 % similar (2-Chlorophenyl)acetonitrile2856-63-552 % similar 2-Aminobenzeneacetonitrile2973-50-452 % similar

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

Same formula

Indole-5-carbonitrile15861-24-2 1H-Indole-6-carbonitrile15861-36-6 4-Cyanophenylacetonitrile876-31-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook