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2-Bromo-1,1,1-Trifluoroethane
CAS: 421-06-7 | C2H2BrF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
421-06-7
Molecular Formula:
C2H2BrF3
Molecular Mass:
162.94 g/mol
Names and Synonyms:
2-Bromo-1,1,1-Trifluoroethane
Ethane, 2-bromo-1,1,1-trifluoro-
2-Bromo-1,1,1-trifluoroethane
1-Bromo-2,2,2-trifluoroethane
1,1,1-Trifluoro-2-bromoethane
2,2,2-Trifluoroethyl bromide
HBFC 133aB1
Identifiers:
SMILES:
FC(F)(F)CBr
InChI:
InChI=1S/C2H2BrF3/c3-1-2(4,5)6/h1H2
Key Properties
Boiling Point
26 °C
CAS Common Chemistry
Melting Point
-93.9 °C
CAS Common Chemistry
Density
1.84 g/cm³
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 | 162.94 g/mol | CAS Common Chemistry |
| 162.936 g/mol | RDKit | |
| 161.929196824 g/mol | RDKit | |
| Density | 1.84 g/cm³ | CAS Common Chemistry |
| 1.8383 g/cm3 @ Temp: 17.5 °C | CAS Common Chemistry | |
| Boiling Point | 26 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C2H2BrF3/c3-1-2(4,5)6/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TZNJHEHAYZJBHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -93.9 °C | CAS Common Chemistry |
| Name | 2-Bromo-1,1,1-trifluoroethane | 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 | 1.9436 | RDKit |
| Molar Refractivity | 19.848999999999997 | RDKit |
