2-Phenylpropionitrile

C₉H₉NCAS 1823-91-2131.18 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₉H₉N
Molar mass: 131.18 g/mol
Exact mass: 131.0735 Da
Density: 0.9854 g/mL (at 20 °C)
Melting point: 210 °C
Boiling point: 231 °C
logP: 2.31Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed10% of notifiers
H302 Harmful if swallowed90% of notifiers
H311 Toxic in contact with skin10% of notifiers
H312 Harmful in contact with skin90% of notifiers
H315 Causes skin irritation96% of notifiers
H319 Causes serious eye irritation98% of notifiers
H331 Toxic if inhaled10% of notifiers
H332 Harmful if inhaled90% of notifiers
H335 May cause respiratory irritation84% of notifiers

Aggregated from 50 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, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1823-91-2

SMILES

CC(C#N)c1ccccc1

InChIKey

NVAOLENBKNECGF-UHFFFAOYSA-N

InChI

InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3

Weigh it out

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

Names and synonyms

16 names · show all

Benzeneacetonitrile, α-methyl-
Hydratroponitrile
α-Methylbenzeneacetonitrile
α-Phenylpropionitrile
α-Methylbenzyl cyanide
α-Phenylethyl cyanide
2-Phenylpropanenitrile
α-Cyanoethylbenzene
α-Methylphenylacetonitrile
Dl-α-Phenylethyl isocyanide
(±)-2-Phenylpropionitrile
Dl-2-Phenylpropionitrile
(±)-α-Methylbenzeneacetonitrile
(±)-α-Methylbenzyl cyanide
NSC 11264
NSC 37485

Work with 2-Phenylpropionitrile

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

3-Benzoyl-α-methylbenzeneacetonitrile42872-30-056 % similar 2,3-Diphenylbutanedinitrile15146-07-354 % similar Diphenylacetonitrile86-29-354 % similar 3-(1-Cyanoethyl)benzoic acid5537-71-350 % similar α-Ethylbenzeneacetonitrile769-68-648 % similar (+)-Mandelonitrile10020-96-948 % similar Mandelonitrile532-28-548 % similar 1,1-Diphenylethane612-00-046 % 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 2,4-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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