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Molecule
1,1,1-Trichloro-2,2,2-Trifluoroethane
CAS: 354-58-5 · C2Cl3F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 354-58-5
- Molecular Formula
- C2Cl3F3
- Molecular Mass
- 187.37 g/mol
Identifiers
CAS Registry Number
354-58-5
SMILES
FC(F)(F)C(Cl)(Cl)Cl
InChI Key
BOSAWIQFTJIYIS-UHFFFAOYSA-N
InChI
InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8
Names and Synonyms
- 1,1,1-Trichloro-2,2,2-Trifluoroethane Synonym
- Ethane, 1,1,1-trichloro-2,2,2-trifluoro- Synonym
- 1,1,1-Trichloro-2,2,2-trifluoroethane Synonym
- Freon FT Synonym
- 1,1,1-Trifluoro-2,2,2-trichloroethane Synonym
- 1,1,1-Trichlorotrifluoroethane Synonym
- 1,1,1-Trifluorotrichloroethane Synonym
- FC 113a Synonym
- F 113a Synonym
- CFC 113a Synonym
- R 113a Synonym
- Freon 113a Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.37 g/mol | CAS Common Chemistry |
| 187.37500000000003 g/mol | RDKit | |
| 187.375 g/mol | RDKit | |
| 187.366 g/mol | chempirical lib | |
| Density | 1.58 g/cm³ | CAS Common Chemistry |
| 1.5790 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1,1-Trichloro-2,2,2-trifluoroethane | CAS Common Chemistry |
| Boiling Point | 46.1 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8 | CAS Common Chemistry |
| InChI Key | InChIKey=BOSAWIQFTJIYIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 14.2 °C | CAS Common Chemistry |
| Name | 1,1,1-Trichloro-2,2,2-trifluoroethane | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.9189 | RDKit |
| Molar Refractivity | 26.345 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 185.9017677 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 187.37 g/mol; density = 1.580 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2Cl3F3.
