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Molecule
1-Bromo-1,2,2-Trifluoroethene
CAS: 598-73-2 · C2BrF3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 598-73-2
- Molecular Formula
- C2BrF3
- Molecular Mass
- 160.92 g/mol
Identifiers
CAS Registry Number
598-73-2
SMILES
FC(F)=C(F)Br
InChI Key
AYCANDRGVPTASA-UHFFFAOYSA-N
InChI
InChI=1S/C2BrF3/c3-1(4)2(5)6
Names and Synonyms
- 1-Bromo-1,2,2-Trifluoroethene Synonym
- Ethene, 1-bromo-1,2,2-trifluoro- Synonym
- Ethylene, bromotrifluoro- Synonym
- Ethene, bromotrifluoro- Synonym
- 1-Bromo-1,2,2-trifluoroethene Synonym
- 1-Bromo-1,2,2-trifluoroethylene Synonym
- Bromotrifluoroethylene Synonym
- Trifluorovinyl bromide Synonym
- Trifluorobromoethylene Synonym
- 1,2,2-Trifluoro-2-bromoethylene Synonym
- Bromotrifluoroethene Synonym
- HBFC 1113B1 Synonym
- 1,1,2-Trifluoro-2-bromoethylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.92 g/mol | CAS Common Chemistry |
| 160.92000000000002 g/mol | RDKit | |
| Boiling Point | -1 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)=C(F)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2BrF3/c3-1(4)2(5)6 | CAS Common Chemistry |
| InChI Key | InChIKey=AYCANDRGVPTASA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-1,2,2-trifluoroethene | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 2.4164000000000003 | RDKit |
| 2.4164 | RDKit | |
| 2.29 | chempirical lib | |
| Molar Refractivity | 19.277 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 159.91354676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 160.92 g/mol. Edit any field — others recompute live.
