Back to Search
Molecule
1,2-Dibromo-3,3,3-Trifluoro-1-Propene
CAS: 431-22-1 · C3HBr2F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 431-22-1
- Molecular Formula
- C3HBr2F3
- Molecular Mass
- 253.84 g/mol
Identifiers
CAS Registry Number
431-22-1
SMILES
FC(F)(F)C(Br)=CBr
InChI Key
DCJYYAUJHDDEAA-UHFFFAOYSA-N
InChI
InChI=1S/C3HBr2F3/c4-1-2(5)3(6,7)8/h1H
Names and Synonyms
- 1,2-Dibromo-3,3,3-Trifluoro-1-Propene Synonym
- 1-Propene, 1,2-dibromo-3,3,3-trifluoro- Synonym
- Propene, 1,2-dibromo-3,3,3-trifluoro- Synonym
- 1,2-Dibromo-3,3,3-trifluoro-1-propene Synonym
- 1,2-Dibromo-3,3,3-trifluoropropene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.84 g/mol | CAS Common Chemistry |
| 253.84300000000002 g/mol | RDKit | |
| 253.843 g/mol | RDKit | |
| Boiling Point | 96 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(Br)=CBr | CAS Common Chemistry |
| InChI | InChI=1S/C3HBr2F3/c4-1-2(5)3(6,7)8/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=DCJYYAUJHDDEAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Dibromo-3,3,3-trifluoro-1-propene | 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 | 3.1799 | RDKit |
| 3.44 | chempirical lib | |
| Molar Refractivity | 31.991999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 251.839708892 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
Convert
Quick conversion
MW = 253.84 g/mol. Edit any field — others recompute live.
