Back to Search
2-Bromo-5-Methoxyphenol
CAS: 63604-94-4 | C7H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63604-94-4
Molecular Formula:
C7H7BrO2
Molecular Mass:
203.04 g/mol
Names and Synonyms:
2-Bromo-5-Methoxyphenol
Phenol, 2-bromo-5-methoxy-
2-Bromo-5-methoxyphenol
4-Bromo-3-hydroxyanisole
Identifiers:
SMILES:
COc1ccc(Br)c(O)c1
InChI:
InChI=1S/C7H7BrO2/c1-10-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3
Key Properties
Melting Point
152 °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 | 203.04 g/mol | CAS Common Chemistry |
| 203.035 g/mol | RDKit | |
| 201.962941564 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(OC)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO2/c1-10-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KHGMUWBYGFWGCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152 °C | CAS Common Chemistry |
| Name | 2-Bromo-5-methoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.1632999999999996 | RDKit |
| Molar Refractivity | 42.358800000000016 | RDKit |
