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2-Bromo-1,1-Difluoroethane
CAS: 359-07-9 | C2H3BrF2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
359-07-9
Molecular Formula:
C2H3BrF2
Molecular Weight:
144.946 g/mol
Names and Synonyms:
2-Bromo-1,1-Difluoroethane
2,2-Difluoro-1-bromoethane
1-Bromo-2,2-difluoroethane
2,2-Difluoroethyl bromide
2-Bromo-1,1-difluoroethane
Ethane, 2-bromo-1,1-difluoro-
Identifiers:
SMILES:
FC(F)CBr
InChI:
InChI=1S/C2H3BrF2/c3-1-2(4)5/h2H,1H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.95 g/mol | Legacy Database |
| cas-boiling-point | 57.3 °C None | Legacy Database |
| cas-canonical-smile | FC(F)CBr None | Legacy Database |
| cas-inchi | InChI=1S/C2H3BrF2/c3-1-2(4)5/h2H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JVYROUWXXSWCMI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -75 °C None | Legacy Database |
| cas-name | 2-Bromo-1,1-difluoroethane None | Legacy Database |
| LogP | 1.6464 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.946 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.938618636 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.797999999999995 | RDKit |
