chempirical

Benzenepropanenitrile

C9H9NCAS 645-59-0131.18 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C9H9N
Molar mass
131.18 g/mol
Exact mass
131.0735 Da
Density
1.0016 g/mL (at 20 °C)
Melting point
−1 °C
Boiling point
261 °C
logP
2.14Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
645-59-0
SMILES
N#CCCc1ccccc1
InChIKey
ACRWYXSKEHUQDB-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2

Weigh it out

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Names and synonyms

14 names · show all
  • Hydrocinnamonitrile
  • β-Phenylpropionitrile
  • Benzenepropionitrile
  • 3-Phenylpropionitrile
  • 3-Phenylpropanenitrile
  • 2-Phenylethyl cyanide
  • (2-Cyanoethyl)benzene
  • 1-Cyano-2-phenylethane
  • Phenethyl cyanide
  • 1-Phenyl-2-cyanoethane
  • 3-Phenylpropanonitrile
  • Benzylacetonitrile
  • Dihydrocinnamonitrile
  • NSC 16936

Work with Benzenepropanenitrile

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

Benzenebutanenitrile2046-18-676 % similar 4-Hydroxybenzenepropanenitrile17362-17-360 % similar 4-Methoxybenzenepropanenitrile22442-48-454 % similar Bibenzyl103-29-753 % similar 4-Benzylphenylacetonitrile101096-72-450 % similar 1,3-Diphenylpropane1081-75-050 % similar 3,3′-(Phenylimino)bis[propanenitrile]1555-66-450 % similar 3-(Phenylamino)propanenitrile1075-76-948 % similar

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

Same formula

2,5-Dimethylbenzonitrile13730-09-1 4-Methylindole16096-32-5 2-Phenylpropionitrile1823-91-2 2,4-Dimethylbenzonitrile21789-36-6 2-Methylphenylacetonitrile22364-68-7 3,5-Dimethylbenzonitrile22445-42-7 3,4-Dimethylbenzonitrile22884-95-3 4-Ethylbenzonitrile25309-65-3

Elsewhere

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