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Molecule
3,5-Dibromo-4-Methylphenol
CAS: 13979-81-2 · C7H6Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13979-81-2
- Molecular Formula
- C7H6Br2O
- Molecular Mass
- 265.93 g/mol
Identifiers
CAS Registry Number
13979-81-2
SMILES
Cc1c(Br)cc(O)cc1Br
InChI Key
AXCQKKVGMZCWPC-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Br2O/c1-4-6(8)2-5(10)3-7(4)9/h2-3,10H,1H3
Names and Synonyms
- 3,5-Dibromo-4-Methylphenol Systematic Name
- Phenol, 3,5-dibromo-4-methyl- Synonym
- p-Cresol, 3,5-dibromo- Synonym
- 3,5-Dibromo-4-methylphenol Synonym
- 3,5-Dibromo-p-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 | |
| Boiling Point | 280-286 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(O)C=C(Br)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Br2O/c1-4-6(8)2-5(10)3-7(4)9/h2-3,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AXCQKKVGMZCWPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | 3,5-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 | 3.225620000000001 | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 265.93 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Br2O.
