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5-Bromo-2-Methoxybenzenemethanol
CAS: 80866-82-6 | C8H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80866-82-6
Molecular Formula:
C8H9BrO2
Molecular Mass:
217.06 g/mol
Names and Synonyms:
5-Bromo-2-Methoxybenzenemethanol
Benzenemethanol, 5-bromo-2-methoxy-
Benzyl alcohol, 5-bromo-2-methoxy-
5-Bromo-2-methoxybenzenemethanol
3-Bromo-6-methoxybenzyl alcohol
5-Bromo-2-methoxybenzyl alcohol
2-Methoxy-5-bromobenzyl alcohol
(5-Bromo-2-methoxyphenyl)methanol
Identifiers:
SMILES:
COc1ccc(Br)cc1CO
InChI:
InChI=1S/C8H9BrO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5H2,1H3
Key Properties
Melting Point
72 °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 | 217.06 g/mol | CAS Common Chemistry |
| 217.06199999999998 g/mol | RDKit | |
| 215.978591628 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(OC)C(=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HAOOGRLZVQWDBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-methoxybenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.9499999999999997 | RDKit |
| Molar Refractivity | 46.61680000000002 | RDKit |
