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Pentabromophenol
CAS: 608-71-9 | C6HBr5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
608-71-9
Molecular Formula:
C6HBr5O
Molecular Mass:
488.59 g/mol
Names and Synonyms:
Pentabromophenol
Phenol, 2,3,4,5,6-pentabromo-
Phenol, pentabromo-
2,3,4,5,6-Pentabromophenol
Pentabromophenol
Flammex 5BP
Bromophenasic acid
NSC 5717
Perbromophenol
Identifiers:
SMILES:
Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChI:
InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
Key Properties
Melting Point
229.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 488.59 g/mol | CAS Common Chemistry |
| 488.593 g/mol | RDKit | |
| 483.5944251520001 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 |
| Molar Refractivity | 66.60679999999999 | RDKit |
