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Molecule
(±)-Halothane
CAS: 151-67-7 · C2HBrClF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 151-67-7
- Molecular Formula
- C2HBrClF3
- Molecular Mass
- 197.38 g/mol
Identifiers
CAS Registry Number
151-67-7
SMILES
FC(F)(F)C(Cl)Br
InChI Key
BCQZXOMGPXTTIC-UHFFFAOYSA-N
InChI
InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H
Names and Synonyms
- (±)-Halothane Common Name
- Ethane, 2-bromo-2-chloro-1,1,1-trifluoro- Synonym
- 2-Bromo-2-chloro-1,1,1-trifluoroethane Synonym
- Fluothane Synonym
- Halothane Synonym
- Halsan Synonym
- 1,1,1-Trifluoro-2-bromo-2-chloroethane Synonym
- 1,1,1-Trifluoro-2-chloro-2-bromoethane Synonym
- 2,2,2-Trifluoro-1-chloro-1-bromoethane Synonym
- 1-Bromo-1-chloro-2,2,2-trifluoroethane Synonym
- Narcotane Synonym
- Narkotan Synonym
- Fluktan Synonym
- Narcotan Synonym
- Anestan Synonym
- Halan Synonym
- Freon 123B1 Synonym
- 2-Chloro-2-bromo-1,1,1-trifluoroethane Synonym
- Ftorotan Synonym
- R 123B1 Synonym
- (±)-Halothane Synonym
- Alotano Synonym
- Rhodialothan Synonym
- NSC 143490 Synonym
- Halothane-Vet Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.38 g/mol | CAS Common Chemistry |
| 197.381 g/mol | RDKit | |
| 197.378 g/mol | chempirical lib | |
| Density | 1.87 g/cm³ | CAS Common Chemistry |
| 1.871 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 50.2 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(Cl)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=BCQZXOMGPXTTIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -118 °C | CAS Common Chemistry |
| Name | (±)-Halothane | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.5084999999999997 | RDKit |
| 2.5085 | RDKit | |
| Molar Refractivity | 24.622999999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 195.890224472 g/mol | RDKit |
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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| Shift (ppm) | DEPT | Assignment |
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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 = 197.38 g/mol; density = 1.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2HBrClF3.
