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Molecule
2,4,6-Tribromophenol
CAS: 118-79-6 · C6H3Br3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118-79-6
- Molecular Formula
- C6H3Br3O
- Molecular Mass
- 330.80 g/mol
Identifiers
CAS Registry Number
118-79-6
SMILES
Oc1c(Br)cc(Br)cc1Br
InChI Key
BSWWXRFVMJHFBN-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
Names and Synonyms
- 2,4,6-Tribromophenol Synonym
- Phenol, 2,4,6-tribromo- Synonym
- 2,4,6-Tribromophenol Synonym
- Bromol Synonym
- Bromkal Pur 3 Synonym
- Flammex 3BP Synonym
- 1,3,5-Tribromo-2-hydroxybenzene Synonym
- NSC 2136 Synonym
- PH 73 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.80 g/mol | CAS Common Chemistry |
| 330.801 g/mol | RDKit | |
| Density | 2.55 g/cm³ | CAS Common Chemistry |
| 2.55 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Tribromophenol | CAS Common Chemistry |
| Boiling Point | 286 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(Br)C(O)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=BSWWXRFVMJHFBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-96 °C | CAS Common Chemistry |
| Name | 2,4,6-Tribromophenol | 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 | 3.6797000000000004 | RDKit |
| 3.6797 | RDKit | |
| Molar Refractivity | 51.20680000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 327.77340101600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 330.80 g/mol; density = 2.550 g/mL. Edit any field — others recompute live.
