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4-Bromo-2,6-Dimethylphenol
CAS: 2374-05-2 | C8H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2374-05-2
Molecular Formula:
C8H9BrO
Molecular Mass:
201.06 g/mol
Names and Synonyms:
4-Bromo-2,6-Dimethylphenol
Phenol, 4-bromo-2,6-dimethyl-
2,6-Xylenol, 4-bromo-
4-Bromo-2,6-dimethylphenol
4-Bromo-2,6-xylenol
2,6-Dimethyl-4-bromophenol
NSC 63922
Identifiers:
SMILES:
Cc1cc(Br)cc(C)c1O
InChI:
InChI=1S/C8H9BrO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3
Key Properties
Melting Point
79.5 °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 | 201.06 g/mol | CAS Common Chemistry |
| 201.06300000000002 g/mol | RDKit | |
| 199.983677008 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(C(O)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLVFYUORUHNMBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79.5 °C | CAS Common Chemistry |
| Name | 4-Bromo-2,6-dimethylphenol | 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 | 2.7715400000000012 | RDKit |
| Molar Refractivity | 45.28080000000002 | RDKit |
