Benzenepropanenitrile

C₉H₉NCAS 645-59-0131.18 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed80.7% of notifiers
H302 Harmful if swallowed19.3% of notifiers
H311 Toxic in contact with skin87.7% of notifiers
H315 Causes skin irritation19.3% of notifiers
H319 Causes serious eye irritation19.3% of notifiers
H331 Toxic if inhaled87.7% of notifiers
H335 May cause respiratory irritation19.3% of notifiers

Aggregated from 57 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

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

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

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 3-(p-Hydroxyphenyl)propiononitrile17362-17-360 % similar 3-(4-Bromophenyl)propionitrile57775-08-360 % similar Benzyl cyanide140-29-459 % similar 4-Phenyl-1-butyne16520-62-054 % similar 4-Methoxybenzenepropanenitrile22442-48-454 % similar Bibenzyl103-29-753 % similar 4-Benzylphenylacetonitrile101096-72-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Dimethylbenzonitrile13730-09-1 4-Methylindole16096-32-5 (1-Isocyanoethyl)benzene17329-20-3 2-Phenylpropionitrile1823-91-2 2,4-Dimethylbenzonitrile21789-36-6 2-Methylphenylacetonitrile22364-68-7 3,5-Dimethylbenzonitrile22445-42-7 3,4-Dimethylbenzonitrile22884-95-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook