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1,2-Dibromo-1-Chloro-1,2,2-Trifluoroethane
CAS: 354-51-8 | C2Br2ClF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
354-51-8
Molecular Formula:
C2Br2ClF3
Molecular Mass:
276.28 g/mol
Names and Synonyms:
1,2-Dibromo-1-Chloro-1,2,2-Trifluoroethane
Ethane, 1,2-dibromo-1-chloro-1,2,2-trifluoro-
1,2-Dibromo-1-chloro-1,2,2-trifluoroethane
Freon 113B2
1,2-Dibromotrifluorochloroethane
1,2-Dibromochlorotrifluoroethane
1,2-Dibromo-2-chloro-1,1,2-trifluoroethane
1,2-Dibromo-1-chlorotrifluoroethane
2-Chloro-1,2-dibromo-1,1,2-trifluoroethane
NSC 379421
Identifiers:
SMILES:
FC(F)(Br)C(F)(Cl)Br
InChI:
InChI=1S/C2Br2ClF3/c3-1(5,6)2(4,7)8
Key Properties
Boiling Point
93 °C
CAS Common Chemistry
Melting Point
50 °C
CAS Common Chemistry
Density
2.23 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 | 276.28 g/mol | CAS Common Chemistry |
| 276.277 g/mol | RDKit | |
| 273.80073654 g/mol | RDKit | |
| Density | 2.23 g/cm³ | CAS Common Chemistry |
| 2.2318 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 93 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(Br)C(F)(Cl)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2Br2ClF3/c3-1(5,6)2(4,7)8 | CAS Common Chemistry |
| InChI Key | InChIKey=OVZATIUQXBLIQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | 1,2-Dibromo-1-chloro-1,2,2-trifluoroethane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.2311000000000005 | RDKit |
| Molar Refractivity | 32.492999999999995 | RDKit |
