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2,3,5,6-Tetrabromo-4-Methylphenol
CAS: 37721-75-8 | C7H4Br4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37721-75-8
Molecular Formula:
C7H4Br4O
Molecular Mass:
423.72 g/mol
Names and Synonyms:
2,3,5,6-Tetrabromo-4-Methylphenol
Phenol, 2,3,5,6-tetrabromo-4-methyl-
2,3,5,6-Tetrabromo-4-methylphenol
2,3,5,6-Tetrabromo-p-cresol
4-Methyl-2,3,5,6-tetrabromophenol
Tetrabromo-p-cresol
Identifiers:
SMILES:
Cc1c(Br)c(Br)c(O)c(Br)c1Br
InChI:
InChI=1S/C7H4Br4O/c1-2-3(8)5(10)7(12)6(11)4(2)9/h12H,1H3
Key Properties
Melting Point
209 °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(C(Br)=C(Br)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Br4O/c1-2-3(8)5(10)7(12)6(11)4(2)9/h12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OMVMKSWFUQZIFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209 °C | CAS Common Chemistry |
| Name | 2,3,5,6-Tetrabromo-4-methylphenol | 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 |
