Back to Search
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
Names and Synonyms:
1,1,1-Trichloro-2,2,2-Trifluoroethane
Ethane, 1,1,1-trichloro-2,2,2-trifluoro-
1,1,1-Trichloro-2,2,2-trifluoroethane
Freon FT
1,1,1-Trifluoro-2,2,2-trichloroethane
1,1,1-Trichlorotrifluoroethane
1,1,1-Trifluorotrichloroethane
FC 113a
F 113a
CFC 113a
R 113a
Freon 113a
Identifiers:
SMILES:
FC(F)(F)C(Cl)(Cl)Cl
InChI:
InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8
Key Properties
Boiling Point
46.1 °C
CAS Common Chemistry
Melting Point
14.2 °C
CAS Common Chemistry
Density
1.58 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 | 187.37 g/mol | CAS Common Chemistry |
| 187.37500000000003 g/mol | RDKit | |
| 185.9017677 g/mol | RDKit | |
| Density | 1.58 g/cm³ | CAS Common Chemistry |
| 1.5790 g/cm3 @ Temp: 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 | RDKit |
