Back to Search
Molecule
2-Bromo-4-Methoxyphenol
CAS: 17332-11-5 · C7H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17332-11-5
- Molecular Formula
- C7H7BrO2
- Molecular Mass
- 203.04 g/mol
Identifiers
CAS Registry Number
17332-11-5
SMILES
COc1ccc(O)c(Br)c1
InChI Key
LTMSUXSPKZRMAB-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
Names and Synonyms
- 2-Bromo-4-Methoxyphenol Synonym
- Phenol, 2-bromo-4-methoxy- Synonym
- 2-Bromo-4-methoxyphenol Synonym
- NSC 168509 Synonym
- 2-Bromo-4-methoxybenzenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.04 g/mol | CAS Common Chemistry |
| 203.03499999999997 g/mol | RDKit | |
| 203.035 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC(OC)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTMSUXSPKZRMAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | 2-Bromo-4-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 |
| Boiling Point | 146 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 203.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrO2.
