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Molecule
2,4,6-Tribromo-3-Methylphenol
CAS: 4619-74-3 · C7H5Br3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4619-74-3
- Molecular Formula
- C7H5Br3O
- Molecular Mass
- 344.83 g/mol
Identifiers
CAS Registry Number
4619-74-3
SMILES
Cc1c(Br)cc(Br)c(O)c1Br
InChI Key
QKHROXOPRBWBDD-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3
Names and Synonyms
- 2,4,6-Tribromo-3-Methylphenol Systematic Name
- Triphysan Synonym
- Triphysol Synonym
- Micatex Synonym
- NSC 74686 Synonym
- Phenol, 2,4,6-tribromo-3-methyl- Synonym
- m-Cresol, 2,4,6-tribromo- Synonym
- 2,4,6-Tribromo-3-methylphenol Synonym
- 2,4,6-Tribromo-m-cresol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.83 g/mol | CAS Common Chemistry |
| 344.82800000000003 g/mol | RDKit | |
| 344.828 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(Br)C(=C(Br)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKHROXOPRBWBDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | 2,4,6-Tribromo-3-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.9881200000000008 | RDKit |
| 3.9881 | RDKit | |
| 3.65 | chempirical lib | |
| Molar Refractivity | 55.94380000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 341.78905108000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 344.83 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Br3O.
