chempirical

2-Acetylbenzonitrile

C9H7NOCAS 91054-33-0145.16 g/mol

Open in Covalent MOL file
ON
KetoneNitrile

Properties

Molecular formula
C9H7NO
Molar mass
145.16 g/mol
Exact mass
145.0528 Da
logP
1.76Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
91054-33-0
SMILES
CC(=O)C1=CC=CC=C1C#N
InChIKey
UZSGWJQJDLCCFN-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO/c1-7(11)9-5-3-2-4-8(9)6-10/h2-5H,1H3

Weigh it out

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Names and synonyms

1 names
  • 2-Acetylbenzenecarbonitrile

Work with 2-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

1,2-Diacetylbenzene704-00-762 % similar 2-Cyanobenzoic acid3839-22-356 % similar Methyl o-cyanobenzoate6587-24-256 % similar 2′-Bromoacetophenone2142-69-052 % similar 2′-Methylacetophenone577-16-252 % similar 3-Acetylbenzonitrile6136-68-151 % similar 2'-Hydroxyacetophenone104809-67-850 % similar 2′-Hydroxyacetophenone118-93-450 % 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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