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3,5-Dibromo-4-Methylphenol
CAS: 13979-81-2 | C7H6Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13979-81-2
Molecular Formula:
C7H6Br2O
Molecular Mass:
265.93 g/mol
Names and Synonyms:
3,5-Dibromo-4-Methylphenol
Phenol, 3,5-dibromo-4-methyl-
p-Cresol, 3,5-dibromo-
3,5-Dibromo-4-methylphenol
3,5-Dibromo-p-cresol
Identifiers:
SMILES:
Cc1c(Br)cc(O)cc1Br
InChI:
InChI=1S/C7H6Br2O/c1-4-6(8)2-5(10)3-7(4)9/h2-3,10H,1H3
Key Properties
Boiling Point
280-286 °C
CAS Common Chemistry
Melting Point
97 °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 | 265.93 g/mol | CAS Common Chemistry |
| 265.932 g/mol | RDKit | |
| 263.878539012 g/mol | RDKit | |
| Boiling Point | 280-286 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(O)C=C(Br)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Br2O/c1-4-6(8)2-5(10)3-7(4)9/h2-3,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AXCQKKVGMZCWPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | 3,5-Dibromo-4-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.225620000000001 | RDKit |
| Molar Refractivity | 48.243800000000014 | RDKit |
