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Molecule
1,3-Dichloro-1,1,2,2,3,3-Hexafluoropropane
CAS: 662-01-1 · C3Cl2F6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 662-01-1
- Molecular Formula
- C3Cl2F6
- Molecular Mass
- 220.93 g/mol
Identifiers
CAS Registry Number
662-01-1
SMILES
FC(F)(Cl)C(F)(F)C(F)(F)Cl
InChI Key
JETINLPZEWINFD-UHFFFAOYSA-N
InChI
InChI=1S/C3Cl2F6/c4-2(8,9)1(6,7)3(5,10)11
Names and Synonyms
- 1,3-Dichloro-1,1,2,2,3,3-Hexafluoropropane Synonym
- Propane, 1,3-dichloro-1,1,2,2,3,3-hexafluoro- Synonym
- Propane, 1,3-dichlorohexafluoro- Synonym
- 1,3-Dichloro-1,1,2,2,3,3-hexafluoropropane Synonym
- 1,3-Dichlorohexafluoropropane Synonym
- HCFC 216ca Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.93 g/mol | CAS Common Chemistry |
| 220.927 g/mol | RDKit | |
| 220.921 g/mol | chempirical lib | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.5730 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 34.6 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(Cl)C(F)(F)C(F)(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl2F6/c4-2(8,9)1(6,7)3(5,10)11 | CAS Common Chemistry |
| InChI Key | InChIKey=JETINLPZEWINFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dichloro-1,1,2,2,3,3-hexafluoropropane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.2848999999999995 | RDKit |
| 3.2849 | RDKit | |
| Molar Refractivity | 26.547000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 219.92812468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 220.93 g/mol; density = 1.570 g/mL. Edit any field — others recompute live.
