α-Acetylbenzeneacetonitrile

C₁₀H₉NOCAS 4468-48-8159.19 g/mol

Open in Covalent MOL file

Ketone Nitrile

Properties

Molecular formula: C₁₀H₉NO
Molar mass: 159.19 g/mol
Exact mass: 159.0684 Da
Melting point: 90 °C
Boiling point: 120 °C (at 0.03 Torr)
logP: 1.88Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 42 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4468-48-8

SMILES

CC(=O)C(C#N)c1ccccc1

InChIKey

KHNWFTMUBKJWRZ-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3

Weigh it out

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

Names and synonyms

13 names · show all

Benzeneacetonitrile, α-acetyl-
Acetoacetonitrile, 2-phenyl-
α-Phenylacetoacetonitrile
1-Cyano-1-phenylpropan-2-one
2-Acetyl-2-phenylacetonitrile
α-Acetylphenylacetonitrile
3-Oxo-2-phenylbutanenitrile
NSC 11777
NSC 25183
NSC 55206
3-Oxo-2-phenyl-butyronitrile
1-Phenyl-1-cyanopropan-2-one
2-Phenylacetoacetonitrile

Reactions

α-PHENYLACETOACETONITRILE (α-Tolunitrile, α-acetyl-)product

Work with α-Acetylbenzeneacetonitrile

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

Phenylacetylcarbinol1798-60-352 % similar 2-Phenylpropionitrile1823-91-244 % similar 3-Benzoyl-α-methylbenzeneacetonitrile42872-30-040 % similar (+)-Mandelonitrile10020-96-939 % similar Mandelonitrile532-28-539 % similar Phenylmethanediol diacetate581-55-539 % similar 1-Phenylethyl acetate93-92-537 % similar 3-(1-Cyanoethyl)benzoic acid5537-71-336 % similar

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

Same formula

6-Quinolinemethanol100516-88-9 8-Amino-2-naphthol118-46-7 2-Quinolinemethanol1780-17-2 1-Methylindole-3-carboxaldehyde19012-03-4 Indole-3-acetaldehyde2591-98-2 1-Amino-2-naphthol2834-92-6 4-Methoxycinnamonitrile28446-68-6 6-Methoxyquinoline5263-87-6

Elsewhere

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