chempirical

4-Cyanophenylacetonitrile

C9H6N2CAS 876-31-3142.16 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
102–104.5 °C
Boiling point
142–143 °C (at 1 Torr)
logP
1.62Crippen estimate
Polar surface area
47.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
876-31-3
SMILES
N#CCc1ccc(C#N)cc1
InChIKey
QILKKAFYAFEWGU-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5H2

Weigh it out

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

Names and synonyms

11 names
  • Benzeneacetonitrile, 4-cyano-
  • p-Tolunitrile, α-cyano-
  • 4-Cyanobenzeneacetonitrile
  • p-Cyanobenzylcyanide
  • α-Cyano-p-tolunitrile
  • 1-Cyano-4-(cyanomethyl)benzene
  • α-Cyano-p-toluonitrile
  • 4-Cyanobenzyl cyanide
  • (p-Cyanophenyl)acetonitrile
  • NSC 97215
  • 4-Cyanomethylbenzonitrile

Work with 4-Cyanophenylacetonitrile

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

1,4-Benzenediacetonitrile622-75-371 % similar 4,4'-(1-Methylene) bis-benzonitrile10466-37-263 % similar 1,4-Dicyanobenzene623-26-757 % similar 4-Benzylphenylacetonitrile101096-72-456 % similar 4-Cyanobenzylamine10406-25-456 % similar (4-Chlorophenyl)acetonitrile140-53-456 % similar 4-Hydroxybenzyl cyanide14191-95-856 % similar (4-Bromophenyl)acetonitrile16532-79-956 % 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 2-Cyanobenzeneacetonitrile3759-28-2

Elsewhere

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