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Molecule
Pentabromophenol
CAS: 608-71-9 · C6HBr5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 608-71-9
- Molecular Formula
- C6HBr5O
- Molecular Mass
- 488.59 g/mol
Identifiers
CAS Registry Number
608-71-9
SMILES
Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChI Key
SVHOVVJFOWGYJO-UHFFFAOYSA-N
InChI
InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
Names and Synonyms
- Pentabromophenol Common Name
- Phenol, 2,3,4,5,6-pentabromo- Synonym
- Phenol, pentabromo- Synonym
- 2,3,4,5,6-Pentabromophenol Synonym
- Pentabromophenol Synonym
- Flammex 5BP Synonym
- Bromophenasic acid Synonym
- NSC 5717 Synonym
- Perbromophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 488.59 g/mol | CAS Common Chemistry |
| 488.593 g/mol | RDKit | |
| Canonical SMILES | BrC=1C(Br)=C(Br)C(O)=C(Br)C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H | CAS Common Chemistry |
| InChI Key | InChIKey=SVHOVVJFOWGYJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229.5 °C | CAS Common Chemistry |
| Name | Pentabromophenol | 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 | 5.204700000000001 | RDKit |
| 5.2047 | RDKit | |
| 4.77 | chempirical lib | |
| Molar Refractivity | 66.60679999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 483.5944251520001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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60
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.
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MW = 488.59 g/mol. Edit any field — others recompute live.
