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Molecule
Ethane, 1-Bromo-2-Fluoro-
CAS: 762-49-2 · C2H4BrF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 762-49-2
- Molecular Formula
- C2H4BrF
- Molecular Mass
- 126.96 g/mol
Identifiers
CAS Registry Number
762-49-2
SMILES
FCCBr
InChI Key
JTLAIKFGRHDNQM-UHFFFAOYSA-N
InChI
InChI=1S/C2H4BrF/c3-1-2-4/h1-2H2
Names and Synonyms
- Ethane, 1-Bromo-2-Fluoro- Systematic Name
- Ethane, 1-bromo-2-fluoro- Synonym
- NSC 172603 Synonym
- 1-Bromo-2-fluoroethane Synonym
- 1-Fluoro-2-bromoethane Synonym
- 2-Fluoroethyl bromide Synonym
- 2-Bromofluoroethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.96 g/mol | CAS Common Chemistry |
| 126.95599999999999 g/mol | RDKit | |
| 126.956 g/mol | RDKit | |
| Density | 1.70 g/cm³ | CAS Common Chemistry |
| 1.7044 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | FCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C2H4BrF/c3-1-2-4/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JTLAIKFGRHDNQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-72 °C | CAS Common Chemistry |
| Name | Ethane, 1-bromo-2-fluoro- | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.3508 | RDKit |
| Molar Refractivity | 19.768999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 125.948040448 g/mol | RDKit |
| Boiling Point | 71-72 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 126.96 g/mol; density = 1.700 g/mL. Edit any field — others recompute live.
