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1,2-Dibromo-1,1,2-Trifluoroethane
CAS: 354-04-1 | C2HBr2F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
354-04-1
Molecular Formula:
C2HBr2F3
Molecular Mass:
241.83 g/mol
Names and Synonyms:
1,2-Dibromo-1,1,2-Trifluoroethane
Ethane, 1,2-dibromo-1,1,2-trifluoro-
1,2-Dibromo-1,1,2-trifluoroethane
Halon 2302
1,2-Dibromo-1,2,2-trifluoroethane
Identifiers:
SMILES:
FC(Br)C(F)(F)Br
InChI:
InChI=1S/C2HBr2F3/c3-1(5)2(4,6)7/h1H
Key Properties
Boiling Point
76 °C
CAS Common Chemistry
Density
2.27 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 | 241.83 g/mol | CAS Common Chemistry |
| 241.83199999999997 g/mol | RDKit | |
| 239.839708892 g/mol | RDKit | |
| Density | 2.27 g/cm³ | CAS Common Chemistry |
| 2.274 g/cm3 @ Temp: 27.44 °C | CAS Common Chemistry | |
| Boiling Point | 76 °C | CAS Common Chemistry |
| Canonical SMILES | FC(Br)C(F)(F)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2HBr2F3/c3-1(5)2(4,6)7/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=UREJNEBJDURREH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Dibromo-1,1,2-trifluoroethane | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.6646 | RDKit |
| Molar Refractivity | 27.697 | RDKit |
