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Molecule
2-Bromo-5-Methoxyphenol
CAS: 63604-94-4 · C7H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63604-94-4
- Molecular Formula
- C7H7BrO2
- Molecular Mass
- 203.04 g/mol
Identifiers
CAS Registry Number
63604-94-4
SMILES
COc1ccc(Br)c(O)c1
InChI Key
KHGMUWBYGFWGCZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrO2/c1-10-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3
Names and Synonyms
- 2-Bromo-5-Methoxyphenol Systematic Name
- Phenol, 2-bromo-5-methoxy- Synonym
- 2-Bromo-5-methoxyphenol Synonym
- 4-Bromo-3-hydroxyanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.04 g/mol | CAS Common Chemistry |
| 203.035 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 |
| 2.1633 | RDKit | |
| Molar Refractivity | 42.358800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 201.962941564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 203.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrO2.
