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Molecule
1-Bromo-2-Chlorobenzene
CAS: 694-80-4 · C6H4BrCl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 694-80-4
- Molecular Formula
- C6H4BrCl
- Molecular Mass
- 191.46 g/mol
Identifiers
CAS Registry Number
694-80-4
SMILES
Clc1ccccc1Br
InChI Key
QBELEDRHMPMKHP-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrCl/c7-5-3-1-2-4-6(5)8/h1-4H
Names and Synonyms
- 1-Bromo-2-Chlorobenzene Systematic Name
- Benzene, 1-bromo-2-chloro- Synonym
- 1-Bromo-2-chlorobenzene Synonym
- o-Chlorobromobenzene Synonym
- 1-Chloro-2-bromobenzene Synonym
- o-Bromochlorobenzene Synonym
- 2-Chlorobromobenzene Synonym
- 2-Bromo-1-chlorobenzene Synonym
- 2-Chlorophenyl bromide Synonym
- 2-Bromochlorobenzene Synonym
- o-Bromophenyl chloride Synonym
- NSC 59694 Synonym
- 2-Bromophenyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.46 g/mol | CAS Common Chemistry |
| 191.45499999999998 g/mol | RDKit | |
| 191.455 g/mol | RDKit | |
| 191.452 g/mol | chempirical lib | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.6444 g/cm3 @ 20.4 °C | CAS Common Chemistry | |
| Boiling Point | 204 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrCl/c7-5-3-1-2-4-6(5)8/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=QBELEDRHMPMKHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -12.3 °C | CAS Common Chemistry |
| Name | 1-Bromo-2-chlorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1025 | RDKit |
| Molar Refractivity | 39.152000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.918489908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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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Quick conversion
MW = 191.46 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrCl.
