Molecular properties
- Formula
- C7H5N
- Molar mass
- 103.12 g·mol−1
- Exact mass
- 103.0422 Da
- 6
- 0
- 1
- 23.80 Ų
- 1.6 (PubChem computed XLogP3-AA descriptor)
- CAS
- 100-47-0
- PubChem CID
- 7505
Molecule record
BENZONITRILE
C7H5N
103.12 g/mol
Interactions
- Polarity
- Polar functional group with nonpolar contribution from the carbon skeleton.
- Acid-base behavior
- Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
- Intermolecular forces
- Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.
Functional groups
Alkene
Aromatic ring
Nitrile
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | 1.6 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 100-47-0
- 202-855-7
- 9V9APP5H5S
- Benzene, cyano-
- Benzenecarbonitrile
- Benzenenitrile
- Benzoic acid nitrile
- C6H5-CN
Show all 22 synonyms
- CHEBI:27991
- Cyanobenzene
- DTXCID001491
- DTXSID7021491
- Fenylkyanid
- Fenylkyanid [Czech]
- MFCD00001770
- NSC 8039
- NSC-8039
- Phenyl cyanide
- Phenylcyanide
- RefChem:5590
- UN2224
- benzonitrile;phenyl cyanide
Structure identifiers
- Canonical SMILES
- C1=CC=C(C=C1)C#N
- Isomeric SMILES
- C1=CC=C(C=C1)C#N
- InChI
- InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
- InChIKey
- JFDZBHWFFUWGJE-UHFFFAOYSA-N
- PubChem CID
- 7505
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
2250 cm−1C≡N nitrile (simulated)
1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for BENZONITRILE; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for BENZONITRILE; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.