Molecular properties
- Formula
- C8H4F3N
- Molar mass
- 171.12 g·mol−1
- Exact mass
- 171.0296 Da
- 6
- PubChem CID
- 67783
Molecule record
3-(trifluoromethyl)benzonitrile
C8H4F3N
171.12 g/mol
Loading structure
Functional groups
Alkane / alkyl carbon
Alkyl halide
Aromatic ring
Nitrile
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- .alpha.,.alpha.,.alpha.-Trifluoro-m-tolunitrile
- 1-CYANO-3-(TRIFLUOROMETHYL)BENZENE
- 3-(trifluoromethyl)benzenecarbonitrile
- 3-Cyanobenzotrifluoride
- 3-trifluoromethyl-benzonitrile
- 368-77-4
- Benzonitrile, 3-(trifluoromethyl)-
- DTXCID202026
Show all 24 synonyms
- DTXSID4022026
- EINECS 206-711-4
- InChI=1/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4
- M-(TRIFLUOROMETHYL)CYANOBENZENE
- M-TOLUNITRILE, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-
- M-TOLUNITRILE, ALPHA,ALPHA,ALPHA-TRIFLUORO-
- MFCD00001807
- NSC-88314
- RefChem:496377
- UNII-Y7ZD7DK3AY
- Y7ZD7DK3AY
- a,a,a-trifluoro-m-tolunitrile
- a.a.a-Trifluoro-m-tolunitrile
- alpha,alpha,alpha-Trifluoro-m-tolunitrile
- alpha,alpha,alpha-Trifluoro-m-toluonitrile
- m-(Trifluoromethyl)benzonitrile
Structure identifiers
- Canonical SMILES
- N#Cc1cccc(C(F)(F)F)c1
- Isomeric SMILES
- C1=CC(=CC(=C1)C(F)(F)F)C#N
- InChI
- InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H
- InChIKey
- OGOBINRVCUWLGN-UHFFFAOYSA-N
- PubChem CID
- 67783
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-(trifluoromethyl)benzonitrile; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for 3-(trifluoromethyl)benzonitrile; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.