Molecular properties
- Formula
- C8H7N
- Molar mass
- 117.15 g·mol−1
- Exact mass
- 117.0578 Da
- 6
- PubChem CID
- 12104
Molecule record
3-methylbenzonitrile
C8H7N
117.15 g/mol
Loading structure
Functional groups
Alkane / alkyl carbon
Aromatic ring
Nitrile
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- 1-Methyl-3-cyanobenzene
- 3-Cyanotoluene
- 3-TOLYL CYANIDE
- 3-Toluenkarbonitril
- 3-Toluenkarbonitril [Czech]
- 3-Tolunitrile
- 620-22-4
- AH2J4VY1AK
Show all 24 synonyms
- AI3-17129
- Benzonitrile, 3-methyl-
- CCRIS 4736
- DTXSID6026167
- EINECS 210-631-5
- NSC 75453
- Nitril kyseliny m-toluylove
- Nitril kyseliny m-toluylove (czech)
- TOLUNITRILE, M-
- m-Cyanotoluene
- m-Methylbenzonitrile
- m-Toluenenitrile
- m-Tolunitrile
- m-Toluonitrile
- m-Tolylnitrile
- m-Tolynitrile
Structure identifiers
- Canonical SMILES
- Cc1cccc(C#N)c1
- Isomeric SMILES
- CC1=CC(=CC=C1)C#N
- InChI
- InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3
- InChIKey
- BOHCMQZJWOGWTA-UHFFFAOYSA-N
- PubChem CID
- 12104
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
No redistributable or simulated spectroscopy record is attached yet.
Simulated NMR
On-demand educational prediction for 3-methylbenzonitrile; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for 3-methylbenzonitrile; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.