3-Acetylbenzonitrile

C₉H₇NOCAS 6136-68-1145.16 g/mol

Open in Covalent MOL file

Ketone Nitrile

Properties

Molecular formula: C₉H₇NO
Molar mass: 145.16 g/mol
Exact mass: 145.0528 Da
Melting point: 98–100 °C
logP: 1.76Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed97.8% of notifiers
H312 Harmful in contact with skin97.8% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.8% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 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

6136-68-1

SMILES

CC(=O)c1cccc(C#N)c1

InChIKey

SBCFGFDAZCTSRH-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3

Weigh it out

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

Names and synonyms

7 names

Benzonitrile, 3-acetyl-
Benzonitrile, m-acetyl-
3′-Cyanoacetophenone
m-Cyanoacetophenone
m-Acetylbenzonitrile
NSC 210360
1-(3-Cyanophenyl)ethanone

Work with 3-Acetylbenzonitrile

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

1,3-Diacetylbenzene6781-42-662 % similar 3-Cyanobenzoyl chloride1711-11-160 % similar 3-Cyanobenzoic acid1877-72-160 % similar Methyl m-cyanobenzoate13531-48-159 % similar 3-Hydroxyacetophenone121-71-156 % similar 3-(2-Bromoacetyl)benzonitrile50916-55-755 % similar Acetophenone98-86-253 % similar 3′-Bromoacetophenone2142-63-453 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Indole-4-carboxaldehyde1074-86-8 Indole-7-carboxaldehyde1074-88-0 Indole-5-carboxaldehyde1196-69-6 Indole-6-carboxaldehyde1196-70-9 Quinolinol1321-40-0 4′-Cyanoacetophenone1443-80-7 8-Hydroxyquinoline148-24-3 Isoquinolin-N-oxide1532-72-5

Elsewhere

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