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Molecule
1,2-Dichloro-3,3,4,4,5,5,6,6-Octafluorocyclohexene
CAS: 336-19-6 · C6Cl2F8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 336-19-6
- Molecular Formula
- C6Cl2F8
- Molecular Mass
- 294.96 g/mol
Identifiers
CAS Registry Number
336-19-6
SMILES
FC1(F)C(Cl)=C(Cl)C(F)(F)C(F)(F)C1(F)F
InChI Key
BICOGOBTBGYGFA-UHFFFAOYSA-N
InChI
InChI=1S/C6Cl2F8/c7-1-2(8)4(11,12)6(15,16)5(13,14)3(1,9)10
Names and Synonyms
- 1,2-Dichloro-3,3,4,4,5,5,6,6-Octafluorocyclohexene Synonym
- Cyclohexene, 1,2-dichloro-3,3,4,4,5,5,6,6-octafluoro- Synonym
- Cyclohexene, 1,2-dichlorooctafluoro- Synonym
- 1,2-Dichloro-3,3,4,4,5,5,6,6-octafluorocyclohexene Synonym
- 1,2-Dichlorooctafluorocyclohexene Synonym
- 1,2-Dichloroperfluorocyclohexene Synonym
- 1,2-Dichloro-3,3,4,4,5,5,6,6-octafluoro-1-cyclohexene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 113 °C | CAS Common Chemistry |
| Density | 1.72 g/cm³ | CAS Common Chemistry |
| 1.719 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Molecular Mass | 294.96 g/mol | CAS Common Chemistry |
| 294.95599999999996 g/mol | RDKit | |
| 294.956 g/mol | RDKit | |
| 294.95 g/mol | chempirical lib | |
| Canonical SMILES | FC1(F)C(Cl)=C(Cl)C(F)(F)C(F)(F)C1(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6Cl2F8/c7-1-2(8)4(11,12)6(15,16)5(13,14)3(1,9)10 | CAS Common Chemistry |
| InChI Key | InChIKey=BICOGOBTBGYGFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -70 °C | CAS Common Chemistry |
| Name | 1,2-Dichloro-3,3,4,4,5,5,6,6-octafluorocyclohexene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.2304 | RDKit |
| Molar Refractivity | 38.519999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 293.92493112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 294.96 g/mol; density = 1.720 g/mL. Edit any field — others recompute live.
