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Molecule
4-Bromo-6-Chloro-2-Cresol
CAS: 7530-27-0 · C7H6BrClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7530-27-0
- Molecular Formula
- C7H6BrClO
- Molecular Mass
- 221.48 g/mol
Identifiers
CAS Registry Number
7530-27-0
SMILES
Cc1cc(Br)cc(Cl)c1O
InChI Key
IDDUDPYBPXKGCP-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrClO/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3
Names and Synonyms
- 4-Bromo-6-Chloro-2-Cresol Systematic Name
- Phenol, 4-bromo-2-chloro-6-methyl- Synonym
- o-Cresol, 4-bromo-6-chloro- Synonym
- 4-Bromo-2-chloro-6-methylphenol Synonym
- 2-Chloro-4-bromo-6-methylphenol Synonym
- 4-Bromo-6-chloro-o-cresol Synonym
- 4-Bromo-6-chloro-2-methylphenol Synonym
- 4-Bromo-6-chloro-2-cresol Synonym
- NSC 96968 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.48 g/mol | CAS Common Chemistry |
| 221.48100000000002 g/mol | RDKit | |
| 221.481 g/mol | RDKit | |
| 221.478 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(Br)C=C(C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrClO/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IDDUDPYBPXKGCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-6-chloro-2-cresol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.11652 | RDKit |
| 3.1165 | RDKit | |
| Molar Refractivity | 45.55380000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 219.929054592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 221.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrClO.
