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Molecule
3,4,5,6-Tetrabromo-O-Cresol
CAS: 576-55-6 · C7H4Br4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 576-55-6
- Molecular Formula
- C7H4Br4O
- Molecular Mass
- 423.72 g/mol
Identifiers
CAS Registry Number
576-55-6
SMILES
Cc1c(O)c(Br)c(Br)c(Br)c1Br
InChI Key
GGIDUULRWQOXLR-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Br4O/c1-2-3(8)4(9)5(10)6(11)7(2)12/h12H,1H3
Names and Synonyms
- 3,4,5,6-Tetrabromo-O-Cresol Systematic Name
- Phenol, 2,3,4,5-tetrabromo-6-methyl- Synonym
- o-Cresol, 3,4,5,6-tetrabromo- Synonym
- 2,3,4,5-Tetrabromo-6-methylphenol Synonym
- 3,4,5,6-Tetrabromo-o-cresol Synonym
- 3,4,5,6-Tetrabromo-2-methylphenol Synonym
- Remanol Synonym
- Deodorant Richter/K Synonym
- 2-Methyl-3,4,5,6-tetrabromophenol Synonym
- NSC 4866 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 423.72 g/mol | CAS Common Chemistry |
| 423.724 g/mol | RDKit | |
| Canonical SMILES | BrC=1C(Br)=C(Br)C(=C(O)C1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Br4O/c1-2-3(8)4(9)5(10)6(11)7(2)12/h12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GGIDUULRWQOXLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208 °C | CAS Common Chemistry |
| Name | 3,4,5,6-Tetrabromo-o-cresol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 4.750620000000001 | RDKit |
| 4.7506 | RDKit | |
| 4.4 | chempirical lib | |
| Molar Refractivity | 63.643800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 419.69956314800004 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.
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MW = 423.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Br4O.
