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2-Bromo-1,1,3,3,3-Pentafluoro-1-Propene
CAS: 431-49-2 | C3BrF5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
431-49-2
Molecular Formula:
C3BrF5
Molecular Mass:
210.93 g/mol
Names and Synonyms:
2-Bromo-1,1,3,3,3-Pentafluoro-1-Propene
1-Propene, 2-bromo-1,1,3,3,3-pentafluoro-
2-Bromo-1,1,3,3,3-pentafluoro-1-propene
2-Bromoperfluoropropene
2-Bromopentafluoropropene
Identifiers:
SMILES:
FC(F)=C(Br)C(F)(F)F
InChI:
InChI=1S/C3BrF5/c4-1(2(5)6)3(7,8)9
Key Properties
Boiling Point
26-28 °C @ Press: 760 Torr
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 | 210.93 g/mol | CAS Common Chemistry |
| 210.92699999999996 g/mol | RDKit | |
| 209.9103532 g/mol | RDKit | |
| Boiling Point | 26-28 °C @ Press: 760 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 24.224 | RDKit |
