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Molecule
2-Bromo-1,1,1-Trifluoroethane
CAS: 421-06-7 · C2H2BrF3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 421-06-7
- Molecular Formula
- C2H2BrF3
- Molecular Mass
- 162.94 g/mol
Identifiers
CAS Registry Number
421-06-7
SMILES
FC(F)(F)CBr
InChI Key
TZNJHEHAYZJBHR-UHFFFAOYSA-N
InChI
InChI=1S/C2H2BrF3/c3-1-2(4,5)6/h1H2
Names and Synonyms
- 2-Bromo-1,1,1-Trifluoroethane Systematic Name
- Ethane, 2-bromo-1,1,1-trifluoro- Synonym
- 2-Bromo-1,1,1-trifluoroethane Synonym
- 1-Bromo-2,2,2-trifluoroethane Synonym
- 1,1,1-Trifluoro-2-bromoethane Synonym
- 2,2,2-Trifluoroethyl bromide Synonym
- HBFC 133aB1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.94 g/mol | CAS Common Chemistry |
| 162.936 g/mol | RDKit | |
| Density | 1.84 g/cm³ | CAS Common Chemistry |
| 1.8383 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 161.929196824 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 162.94 g/mol; density = 1.840 g/mL. Edit any field — others recompute live.
