chempirical

4-Acetylbenzonitrile

C9H7NOCAS 1443-80-7145.16 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
57–58 °C
Boiling point
117 °C (at 4 Torr)
logP
1.76Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
1443-80-7
SMILES
CC(=O)c1ccc(C#N)cc1
InChIKey
NLPHXWGWBKZSJC-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3

Weigh it out

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

Names and synonyms

12 names
  • Benzonitrile, 4-acetyl-
  • Benzonitrile, p-acetyl-
  • p-Cyanoacetophenone
  • 4-Cyanoacetophenone
  • 4′-Cyanoacetophenone
  • 4-Cyanophenyl methyl ketone
  • p-Acetylbenzonitrile
  • Methyl p-cyanophenyl ketone
  • p-Cyanophenyl methyl ketone
  • 1-(4-Cyanophenyl)ethanone
  • 1-Acetyl-4-benzonitrile
  • Methyl 4-cyanophenyl ketone

Work with 4-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-[4-(2-Phenylethynyl)phenyl]ethanone1942-31-063 % similar 1,4-Diacetylbenzene1009-61-663 % similar 3-Acetylbenzonitrile6136-68-163 % similar 4-Cyanobenzamide3034-34-257 % similar Acetophenone98-86-256 % similar 4-Cyanobenzophenone1503-49-755 % similar 4-Cyanobenzoyl chloride6068-72-055 % similar 4-Cyanobenzoic acid619-65-855 % 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 8-Hydroxyquinoline148-24-3 Isoquinoline N-oxide1532-72-5 Quinoline N-oxide1613-37-2

Elsewhere

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