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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
Names and Synonyms:
1,2-Dichloro-3,3,4,4,5,5,6,6-Octafluorocyclohexene
Cyclohexene, 1,2-dichloro-3,3,4,4,5,5,6,6-octafluoro-
Cyclohexene, 1,2-dichlorooctafluoro-
1,2-Dichloro-3,3,4,4,5,5,6,6-octafluorocyclohexene
1,2-Dichlorooctafluorocyclohexene
1,2-Dichloroperfluorocyclohexene
1,2-Dichloro-3,3,4,4,5,5,6,6-octafluoro-1-cyclohexene
Identifiers:
SMILES:
FC1(F)C(Cl)=C(Cl)C(F)(F)C(F)(F)C1(F)F
InChI:
InChI=1S/C6Cl2F8/c7-1-2(8)4(11,12)6(15,16)5(13,14)3(1,9)10
Key Properties
Boiling Point
113 °C
CAS Common Chemistry
Melting Point
-70 °C
CAS Common Chemistry
Density
1.72 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.96 g/mol | CAS Common Chemistry |
| 294.95599999999996 g/mol | RDKit | |
| 293.92493112 g/mol | RDKit | |
| Density | 1.72 g/cm³ | CAS Common Chemistry |
| 1.719 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 113 °C | CAS Common Chemistry |
| 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 | RDKit |
