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Molecule
5-Bromo-2-Methoxybenzenemethanol
CAS: 80866-82-6 · C8H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80866-82-6
- Molecular Formula
- C8H9BrO2
- Molecular Mass
- 217.06 g/mol
Identifiers
CAS Registry Number
80866-82-6
SMILES
COc1ccc(Br)cc1CO
InChI Key
HAOOGRLZVQWDBY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5H2,1H3
Names and Synonyms
- 5-Bromo-2-Methoxybenzenemethanol Synonym
- Benzenemethanol, 5-bromo-2-methoxy- Synonym
- Benzyl alcohol, 5-bromo-2-methoxy- Synonym
- 5-Bromo-2-methoxybenzenemethanol Synonym
- 3-Bromo-6-methoxybenzyl alcohol Synonym
- 5-Bromo-2-methoxybenzyl alcohol Synonym
- 2-Methoxy-5-bromobenzyl alcohol Synonym
- (5-Bromo-2-methoxyphenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.06 g/mol | CAS Common Chemistry |
| 217.06199999999998 g/mol | RDKit | |
| 217.062 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 |
| 1.95 | RDKit | |
| Molar Refractivity | 46.61680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 215.978591628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 217.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BrO2.
