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3,4,5,6-Tetrabromo-O-Cresol
CAS: 576-55-6 | C7H4Br4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
576-55-6
Molecular Formula:
C7H4Br4O
Molecular Mass:
423.72 g/mol
Names and Synonyms:
3,4,5,6-Tetrabromo-O-Cresol
Phenol, 2,3,4,5-tetrabromo-6-methyl-
o-Cresol, 3,4,5,6-tetrabromo-
2,3,4,5-Tetrabromo-6-methylphenol
3,4,5,6-Tetrabromo-o-cresol
3,4,5,6-Tetrabromo-2-methylphenol
Remanol
Deodorant Richter/K
2-Methyl-3,4,5,6-tetrabromophenol
NSC 4866
Identifiers:
SMILES:
Cc1c(O)c(Br)c(Br)c(Br)c1Br
InChI:
InChI=1S/C7H4Br4O/c1-2-3(8)4(9)5(10)6(11)7(2)12/h12H,1H3
Key Properties
Melting Point
208 °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 | 423.72 g/mol | CAS Common Chemistry |
| 423.724 g/mol | RDKit | |
| 419.69956314800004 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 |
| Molar Refractivity | 63.643800000000006 | RDKit |
