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2-Bromo-6-Methylphenol
CAS: 13319-71-6 | C7H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13319-71-6
Molecular Formula:
C7H7BrO
Molecular Mass:
187.04 g/mol
Names and Synonyms:
2-Bromo-6-Methylphenol
Phenol, 2-bromo-6-methyl-
o-Cresol, 6-bromo-
2-Bromo-6-methylphenol
2-Methyl-6-bromophenol
6-Bromo-o-cresol
Identifiers:
SMILES:
Cc1cccc(Br)c1O
InChI:
InChI=1S/C7H7BrO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3
Key Properties
Boiling Point
55-57 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
155-156 °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 | 187.04 g/mol | CAS Common Chemistry |
| 187.036 g/mol | RDKit | |
| 185.968026944 g/mol | RDKit | |
| Boiling Point | 55-57 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXZPTVOCJLCMRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | 2-Bromo-6-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.4631200000000013 | RDKit |
| Molar Refractivity | 40.54380000000002 | RDKit |
