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Molecule
5-Bromo-2-Hydroxybenzyl Alcohol
CAS: 2316-64-5 · C7H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2316-64-5
- Molecular Formula
- C7H7BrO2
- Molecular Mass
- 203.04 g/mol
Identifiers
CAS Registry Number
2316-64-5
SMILES
OCc1cc(Br)ccc1O
InChI Key
KNKRHSVKIORZQB-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-3,9-10H,4H2
Names and Synonyms
- 5-Bromo-2-Hydroxybenzyl Alcohol Systematic Name
- NSC 13010 Synonym
- Benzenemethanol, 5-bromo-2-hydroxy- Synonym
- Benzyl alcohol, 5-bromo-2-hydroxy- Synonym
- 5-Bromo-2-hydroxybenzenemethanol Synonym
- 5-Bromosalicyl alcohol Synonym
- 5-Bromosaligenin Synonym
- Bromsalizol Synonym
- 5-Bromo-2-hydroxybenzyl alcohol Synonym
- Bromosaligenin Synonym
- 2-Hydroxy-5-bromobenzyl alcohol Synonym
- 2-Hydroxymethyl-4-bromophenol Synonym
- 4-Bromo-2-(hydroxymethyl)phenol 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(O)C(=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-3,9-10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KNKRHSVKIORZQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-hydroxybenzyl alcohol | 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 | 1.647 | RDKit |
| Molar Refractivity | 41.72960000000002 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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200 ppm
180
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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 = 203.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrO2.
