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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
Names and Synonyms:
Ethane, 1-Bromo-2-Fluoro-
Ethane, 1-bromo-2-fluoro-
NSC 172603
1-Bromo-2-fluoroethane
1-Fluoro-2-bromoethane
2-Fluoroethyl bromide
2-Bromofluoroethane
Identifiers:
SMILES:
FCCBr
InChI:
InChI=1S/C2H4BrF/c3-1-2-4/h1-2H2
Key Properties
Boiling Point
71-72 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
70-72 °C
CAS Common Chemistry
Density
1.70 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 | 126.96 g/mol | CAS Common Chemistry |
| 126.95599999999999 g/mol | RDKit | |
| 125.948040448 g/mol | RDKit | |
| Density | 1.70 g/cm³ | CAS Common Chemistry |
| 1.7044 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 71-72 °C @ Press: 760 Torr | 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 | RDKit |
