Molecular properties
- Formula
- C6H6
- Molar mass
- 78.11 g·mol−1
- Exact mass
- 78.0470 Da
- 4
- 0
- 0
- 0.00 Ų
- 2.1 (PubChem computed XLogP3-AA descriptor)
- CAS
- 71-43-2
- PubChem CID
- 241
Molecule record
benzene
C6H6
78.11 g/mol
Interactions
- Polarity
- Often weakly polar or nonpolar unless other structural features dominate.
- 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
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Boiling point | 80.1 deg C | 1 atm | PubChem(link only) |
| Density | 0.879 g/mL | 20 deg C | PubChem(link only) |
| Logp | 2.1 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- (6)Annulene
- 71-43-2
- Benzeen
- Benzen
- Benzine
- Benzol 90
- Benzolene
- Benzolo
Show all 22 synonyms
- Bicarburet of hydrogen
- Coal naphtha
- Cyclohexatriene
- Fenzen
- Mineral naphtha
- Motor benzol
- NCI-C55276
- Nitration benzene
- Phene
- Phenyl hydride
- Pyrobenzol
- Pyrobenzole
- benzol
- benzole
Structure identifiers
- Canonical SMILES
- C1=CC=CC=C1
- Isomeric SMILES
- C1=CC=CC=C1
- InChI
- InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
- InChIKey
- UHOVQNZJYSORNB-UHFFFAOYSA-N
- PubChem CID
- 241
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
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 benzene; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for benzene; not experimental data.
Related molecules
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.