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Molecule
2,6-Dibromo-4-Methylphenol
CAS: 2432-14-6 · C7H6Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2432-14-6
- Molecular Formula
- C7H6Br2O
- Molecular Mass
- 265.93 g/mol
Identifiers
CAS Registry Number
2432-14-6
SMILES
Cc1cc(Br)c(O)c(Br)c1
InChI Key
FIGPGTJKHFAYRK-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Br2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3
Names and Synonyms
- 2,6-Dibromo-4-Methylphenol Synonym
- Phenol, 2,6-dibromo-4-methyl- Synonym
- NSC 76596 Synonym
- p-Cresol, 2,6-dibromo- Synonym
- 2,6-Dibromo-4-methylphenol Synonym
- 2,6-Dibromo-p-cresol Synonym
- Dibromocresol Synonym
- 2,6-Dibromo-4-cresol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.93 g/mol | CAS Common Chemistry |
| 265.932 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(C=C(Br)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Br2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FIGPGTJKHFAYRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-51 °C | CAS Common Chemistry |
| Name | 2,6-Dibromo-4-methylphenol | 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 | 3.22562 | RDKit |
| 3.2256 | RDKit | |
| Molar Refractivity | 48.243800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 263.878539012 g/mol | RDKit |
| Boiling Point | 280-286 °C @ 97 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
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MW = 265.93 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Br2O.
