chempirical

3-Acetylbenzonitrile

C9H7NOCAS 6136-68-1145.16 g/mol

Open in Covalent MOL file
ON
KetoneNitrile

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 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

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-Cyanobenzoic acid1877-72-160 % similar Methyl m-cyanobenzoate13531-48-159 % similar 3-Hydroxyacetophenone121-71-156 % similar Acetophenone98-86-253 % similar 3′-Fluoroacetophenone455-36-753 % similar 3′-Methylacetophenone585-74-053 % similar 1-(3-Chlorophenyl)ethanone99-02-553 % 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-Acetylbenzonitrile1443-80-7 8-Hydroxyquinoline148-24-3 Isoquinoline N-oxide1532-72-5

Elsewhere

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