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Molecule
1,2-Dichloro-3,3,4,4,5,5-Hexafluorocyclopentene
CAS: 706-79-6 · C5Cl2F6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 706-79-6
- Molecular Formula
- C5Cl2F6
- Molecular Mass
- 244.95 g/mol
Identifiers
CAS Registry Number
706-79-6
SMILES
FC1(F)C(Cl)=C(Cl)C(F)(F)C1(F)F
InChI Key
ABPBVCKGWWGZDP-UHFFFAOYSA-N
InChI
InChI=1S/C5Cl2F6/c6-1-2(7)4(10,11)5(12,13)3(1,8)9
Names and Synonyms
- 1,2-Dichloro-3,3,4,4,5,5-Hexafluorocyclopentene Systematic Name
- Cyclopentene, 1,2-dichloro-3,3,4,4,5,5-hexafluoro- Synonym
- Cyclopentene, 1,2-dichlorohexafluoro- Synonym
- 1,2-Dichloro-3,3,4,4,5,5-hexafluorocyclopentene Synonym
- 1,2-Dichloroperfluorocyclopentene Synonym
- 1,2-Dichlorohexafluorocyclopentene Synonym
- 1,2-Dichloro-3,3,4,4,5,5-hexafluoro-1-cyclopentene Synonym
- NSC 41877 Synonym
- 1,2-Dichlorohexafluorocyclopent-1-ene Synonym
- 3,3,4,4,5,5-Hexafluoro-1,2-dichlorocyclopentene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.95 g/mol | CAS Common Chemistry |
| 244.94899999999996 g/mol | RDKit | |
| 244.949 g/mol | RDKit | |
| 244.943 g/mol | chempirical lib | |
| Density | 1.65 g/cm³ | CAS Common Chemistry |
| 1.6546 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 90.7 °C | CAS Common Chemistry |
| Canonical SMILES | FC1(F)C(Cl)=C(Cl)C(F)(F)C1(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5Cl2F6/c6-1-2(7)4(10,11)5(12,13)3(1,8)9 | CAS Common Chemistry |
| InChI Key | InChIKey=ABPBVCKGWWGZDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -105.8 °C | CAS Common Chemistry |
| Name | 1,2-Dichloro-3,3,4,4,5,5-hexafluorocyclopentene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.5951 | RDKit |
| Molar Refractivity | 33.573 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 243.92812468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 244.95 g/mol; density = 1.650 g/mL. Edit any field — others recompute live.
