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Molecule record

3-acetylbenzonitrile

C9H7NO

145.16 g/mol

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Molecular properties

Formula
C9H7NO
Molar mass
145.16 g·mol−1
Exact mass
145.0528 Da
7
PubChem CID
80222

Functional groups

Alkane / alkyl carbon
Aromatic ring
Ketone
Nitrile

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 228-110-6
  • 3'-Cyanoacetophenone
  • 3-Acetylbenzonitrile, 97%
  • 3-acetyl-benzonitrile
  • 3-acetylbenzenecarbonitrile
  • 6136-68-1
  • Benzonitrile, 3-acetyl-
  • CHEBI:194596
Show all 24 synonyms
  • CS-W004403
  • DTXCID50132764
  • DTXSID50210273
  • EINECS 228-110-6
  • InChI=1/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H
  • MFCD00001806
  • NSC-210360
  • NSC210360
  • RefChem:496596
  • SCHEMBL39137
  • STR03196
  • SY002919
  • TSJ72034P9
  • UNII-TSJ72034P9
  • m-Cyanoacetophenone
  • m-acetylbenzonitrile

Structure identifiers

Canonical SMILES
CC(=O)c1cccc(C#N)c1
Isomeric SMILES
CC(=O)C1=CC=CC(=C1)C#N
InChI
InChI=1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3
InChIKey
SBCFGFDAZCTSRH-UHFFFAOYSA-N
PubChem CID
80222

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 3-acetylbenzonitrile; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 3-acetylbenzonitrile; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record
3-acetylbenzonitrile - Formula, Structure | ChemArche