Molecular properties
- Formula
- C8H4F3N
- Molar mass
- 171.12 g·mol−1
- Exact mass
- 171.0296 Da
- 6
- PubChem CID
- 67995
Molecule record
4-(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-p-toluonitrile
- 4-(trifluoromethyl)benzenecarbonitrile
- 4-Cyanobenzotrifluoride
- 4-Trifluoromethylbenzoic acid nitrile
- 455-18-5
- A,A,A-TRIFLUORO-P-TOLUNITRILE
- Benzonitrile, 4-(trifluoromethyl)-
- Benzonitrile, p-(trifluoromethyl)-
Show all 24 synonyms
- DRNJIKRLQJRKMM-UHFFFAOYSA-N
- DTXCID9040423
- DTXSID5060015
- EINECS 207-239-1
- MFCD00001826
- NSC 88340
- NSC88340
- RefChem:118520
- UNII-XZK6HN6CLT
- XZK6HN6CLT
- alpha,alpha,alpha-Trifluoro-4-toluonitrile
- alpha,alpha,alpha-Trifluoro-p-tolunitrile
- alpha,alpha,alpha-Trifluoro-p-toluonitrile
- p-(Trifluoromethyl)benzonitrile
- p-Cyanobenzotrifluoride
- p-Tolunitrile, alpha,alpha,alpha-trifluoro-
Structure identifiers
- Canonical SMILES
- N#Cc1ccc(C(F)(F)F)cc1
- Isomeric SMILES
- C1=CC(=CC=C1C#N)C(F)(F)F
- InChI
- InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
- InChIKey
- DRNJIKRLQJRKMM-UHFFFAOYSA-N
- PubChem CID
- 67995
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 4-(trifluoromethyl)benzonitrile; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for 4-(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.