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Molecule
2-Bromo-1,1,3,3,3-Pentafluoro-1-Propene
CAS: 431-49-2 · C3BrF5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 431-49-2
- Molecular Formula
- C3BrF5
- Molecular Mass
- 210.93 g/mol
Identifiers
CAS Registry Number
431-49-2
SMILES
FC(F)=C(Br)C(F)(F)F
InChI Key
VSZURNDHYWQPTO-UHFFFAOYSA-N
InChI
InChI=1S/C3BrF5/c4-1(2(5)6)3(7,8)9
Names and Synonyms
- 2-Bromo-1,1,3,3,3-Pentafluoro-1-Propene Synonym
- 1-Propene, 2-bromo-1,1,3,3,3-pentafluoro- Synonym
- 2-Bromo-1,1,3,3,3-pentafluoro-1-propene Synonym
- 2-Bromoperfluoropropene Synonym
- 2-Bromopentafluoropropene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.93 g/mol | CAS Common Chemistry |
| 210.92699999999996 g/mol | RDKit | |
| 210.927 g/mol | RDKit | |
| Canonical SMILES | FC(F)=C(Br)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3BrF5/c4-1(2(5)6)3(7,8)9 | CAS Common Chemistry |
| InChI Key | InChIKey=VSZURNDHYWQPTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1,1,3,3,3-pentafluoro-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.0517 | RDKit |
| 3.26 | chempirical lib | |
| Molar Refractivity | 24.224 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 209.9103532 g/mol | RDKit |
| Boiling Point | 26-28 °C @ 760 Torr | CAS Common Chemistry |
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 = 210.93 g/mol. Edit any field — others recompute live.
