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Molecule
3-Bromo-5-Chlorophenol
CAS: 56962-04-0 · C6H4BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56962-04-0
- Molecular Formula
- C6H4BrClO
- Molecular Mass
- 207.45 g/mol
Identifiers
CAS Registry Number
56962-04-0
SMILES
Oc1cc(Cl)cc(Br)c1
InChI Key
GMGWXLPFRHYWAS-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrClO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
Names and Synonyms
- 3-Bromo-5-Chlorophenol Synonym
- Phenol, 3-bromo-5-chloro- Synonym
- 3-Bromo-5-chlorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.45 g/mol | CAS Common Chemistry |
| 207.454 g/mol | RDKit | |
| 207.451 g/mol | chempirical lib | |
| Boiling Point | 256 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Br)C=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrClO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=GMGWXLPFRHYWAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | 3-Bromo-5-chlorophenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.8081000000000005 | RDKit |
| 2.8081 | RDKit | |
| Molar Refractivity | 40.816800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 205.913404528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 207.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrClO.
