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1-Bromo-2-Chloro-1,1,2-Trifluoroethane
CAS: 354-06-3 | C2HBrClF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
354-06-3
Molecular Formula:
C2HBrClF3
Molecular Mass:
197.38 g/mol
Names and Synonyms:
1-Bromo-2-Chloro-1,1,2-Trifluoroethane
Ethane, 1-bromo-2-chloro-1,1,2-trifluoro-
1-Bromo-2-chloro-1,1,2-trifluoroethane
1-Chloro-2-bromo-1,2,2-trifluoroethane
1,1,2-Trifluoro-1-bromo-2-chloroethane
Isohaloethane
2-Bromo-1-chloro-1,2,2-trifluoroethane
NSC 123315
Identifiers:
SMILES:
FC(Cl)C(F)(F)Br
InChI:
InChI=1S/C2HBrClF3/c3-2(6,7)1(4)5/h1H
Key Properties
Boiling Point
52.5 °C
CAS Common Chemistry
Density
1.86 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 | 197.38 g/mol | CAS Common Chemistry |
| 197.381 g/mol | RDKit | |
| 195.890224472 g/mol | RDKit | |
| Density | 1.86 g/cm³ | CAS Common Chemistry |
| 1.8636 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 52.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(Cl)C(F)(F)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2HBrClF3/c3-2(6,7)1(4)5/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=KFTODZKBBUMDQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-chloro-1,1,2-trifluoroethane | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.5084999999999997 | RDKit |
| Molar Refractivity | 24.623 | RDKit |
