Molecule
Benzene
CAS: 71-43-2 · C6H6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71-43-2
- Molecular Formula
- C6H6
- Molecular Mass
- 78.11 g/mol
Identifiers
CAS Registry Number
71-43-2
SMILES
c1ccccc1
InChI Key
UHOVQNZJYSORNB-UHFFFAOYSA-N
InChI
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
Names and Synonyms
- Benzene Synonym
- Benzene Synonym
- Benzol Synonym
- Coal naphtha Synonym
- Cyclohexatriene Synonym
- Phene Synonym
- Phenyl hydride Synonym
- Pyrobenzol Synonym
- Benzole Synonym
- Pyrobenzole Synonym
- [6]Annulene Synonym
- 1,3,5-Cyclohexatriene Synonym
- NSC 67315 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 78.11 g/mol | CAS Common Chemistry |
| 78.11399999999999 g/mol | RDKit | |
| 78.114 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8787 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzene | CAS Common Chemistry |
| Boiling Point | 80.1 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.5 °C | CAS Common Chemistry |
| Name | Benzene | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.6866 | RDKit |
| Molar Refractivity | 26.441999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 78.046950192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 78.11 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Synthesis
Reactions involving this molecule
Curated and imported reactions where this compound appears as a reactant, catalyst, solvent, or product. Calc-ready entries open the Reaction Scale Calculator pre-anchored on this molecule at 10 mmol; the rest go to the procedure overview.
Related
Related molecules
Other compounds with formula C6H6.
