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Molecule
3-Bromo-4-Hydroxybenzenemethanol
CAS: 29922-56-3 · C7H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29922-56-3
- Molecular Formula
- C7H7BrO2
- Molecular Mass
- 203.04 g/mol
Identifiers
CAS Registry Number
29922-56-3
SMILES
OCc1ccc(O)c(Br)c1
InChI Key
HAFQFRJTRZBJJF-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-3,9-10H,4H2
Names and Synonyms
- 3-Bromo-4-Hydroxybenzenemethanol Synonym
- Benzenemethanol, 3-bromo-4-hydroxy- Synonym
- Benzyl alcohol, 3-bromo-4-hydroxy- Synonym
- 3-Bromo-4-hydroxybenzenemethanol Synonym
- 3-Bromo-4-hydroxybenzyl alcohol Synonym
- 3-bromo-4-hydroxybenzenemethanol Synonym
- 2-Bromo-4-hydroxymethylphenol 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(=CC=C1O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-3,9-10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HAFQFRJTRZBJJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-129 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 3-Bromo-4-hydroxybenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.6469999999999998 | RDKit |
| 1.647 | RDKit | |
| Molar Refractivity | 41.72960000000001 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
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 203.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrO2.
