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2,4,6-Tribromo-3-Methylphenol
CAS: 4619-74-3 | C7H5Br3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4619-74-3
Molecular Formula:
C7H5Br3O
Molecular Mass:
344.83 g/mol
Names and Synonyms:
2,4,6-Tribromo-3-Methylphenol
Triphysan
Triphysol
Micatex
NSC 74686
Phenol, 2,4,6-tribromo-3-methyl-
m-Cresol, 2,4,6-tribromo-
2,4,6-Tribromo-3-methylphenol
2,4,6-Tribromo-m-cresol
Identifiers:
SMILES:
Cc1c(Br)cc(Br)c(O)c1Br
InChI:
InChI=1S/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3
Key Properties
Melting Point
84 °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 | 344.83 g/mol | CAS Common Chemistry |
| 344.82800000000003 g/mol | RDKit | |
| 341.78905108000004 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(Br)C(=C(Br)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKHROXOPRBWBDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | 2,4,6-Tribromo-3-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.9881200000000008 | RDKit |
| Molar Refractivity | 55.94380000000001 | RDKit |
