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Molecule
Hexafluorobenzene
CAS: 392-56-3 · C6F6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 392-56-3
- Molecular Formula
- C6F6
- Molecular Mass
- 186.05 g/mol
Identifiers
CAS Registry Number
392-56-3
SMILES
Fc1c(F)c(F)c(F)c(F)c1F
InChI Key
ZQBFAOFFOQMSGJ-UHFFFAOYSA-N
InChI
InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9
Names and Synonyms
- Hexafluorobenzene Synonym
- Benzene, 1,2,3,4,5,6-hexafluoro- Synonym
- Benzene, hexafluoro- Synonym
- 1,2,3,4,5,6-Hexafluorobenzene Synonym
- Hexafluorobenzene Synonym
- Perfluorobenzene Synonym
- CP 28 Synonym
- NSC 21628 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.05 g/mol | CAS Common Chemistry |
| 186.05399999999997 g/mol | RDKit | |
| 186.054 g/mol | RDKit | |
| Density | 1.61 g/cm³ | CAS Common Chemistry |
| 1.612 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexafluorobenzene | CAS Common Chemistry |
| Boiling Point | 80.2 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQBFAOFFOQMSGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.3 °C | CAS Common Chemistry |
| Name | Hexafluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.5212 | RDKit |
| Molar Refractivity | 26.190000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 185.99041932 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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
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Quick conversion
MW = 186.05 g/mol; density = 1.610 g/mL. Edit any field — others recompute live.
