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2-Bromo-3,3,3-Trifluoro-1-Propene
CAS: 1514-82-5 | C3H2BrF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1514-82-5
Molecular Formula:
C3H2BrF3
Molecular Mass:
174.95 g/mol
Names and Synonyms:
2-Bromo-3,3,3-Trifluoro-1-Propene
1-Propene, 2-bromo-3,3,3-trifluoro-
Propene, 2-bromo-3,3,3-trifluoro-
2-Bromo-3,3,3-trifluoro-1-propene
2-Bromo-3,3,3-trifluoropropene
3,3,3-Trifluoro-2-bromopropene
NSC 117350
Halon 1323
R 1233XfB
R 1233xfB
Identifiers:
SMILES:
C=C(Br)C(F)(F)F
InChI:
InChI=1S/C3H2BrF3/c1-2(4)3(5,6)7/h1H2
Key Properties
Boiling Point
33.0-33.5 °C
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 | 174.95 g/mol | CAS Common Chemistry |
| 174.94699999999997 g/mol | RDKit | |
| 173.929196824 g/mol | RDKit | |
| Boiling Point | 33.0-33.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(Br)=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H2BrF3/c1-2(4)3(5,6)7/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QKBKGNDTLQFSEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-3,3,3-trifluoro-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.4573 | RDKit |
| Molar Refractivity | 24.121999999999996 | RDKit |
