α-Ethylbenzeneacetonitrile

C₁₀H₁₁NCAS 769-68-6145.20 g/mol

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Properties

Molecular formula: C₁₀H₁₁N
Molar mass: 145.20 g/mol
Exact mass: 145.0891 Da
Density: 0.977 g/mL (at 14 °C)
Boiling point: 241 °C
logP: 2.70Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation11.4% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

769-68-6

SMILES

CCC(C#N)c1ccccc1

InChIKey

IZPUPXNVRNBDSW-UHFFFAOYSA-N

InChI

InChI=1S/C10H11N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3

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

Names and synonyms

10 names

Benzeneacetonitrile, α-ethyl-
Butyronitrile, 2-phenyl-
Butanenitrile, 2-phenyl-
2-Phenylbutyronitrile
1-Cyano-1-phenylpropane
α-Phenylbutyronitrile
2-Phenylbutanenitrile
(±)-2-Phenylbutyronitrile
NSC 11272
NSC 2373

Reactions

Phase-transfer alkylation of nitriles: 2-phenylbutyronitrile (Benzeneacetonitrile, α-ethyl-)product

Work with α-Ethylbenzeneacetonitrile

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

(1-Ethylpropyl)benzene1196-58-352 % similar 1,1-Diphenylpropane1530-03-652 % similar sec-Butylbenzene135-98-848 % similar 2-Phenylpropionitrile1823-91-248 % similar (+)-1-Phenyl-1-propanol1565-74-847 % similar 1-Phenylpropylamine2941-20-047 % similar (+)-1-Phenylpropylamine3082-64-247 % similar (-)-1-Phenylpropylamine3789-59-147 % similar

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

Same formula

2,5-Dimethylindole1196-79-8 2,5-Dimethylbenzeneacetonitrile16213-85-7 4-Ethynyl-N,N-dimethylaniline17573-94-3 Benzenebutanenitrile2046-18-6 7-Ethylindole22867-74-9 3,5-Dimethylbenzeneacetonitrile39101-54-7 1,2-Dimethylindole875-79-6 2,3-Dimethylindole91-55-4

Elsewhere

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