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3-Bromo-4-Hydroxybenzenemethanol
CAS: 29922-56-3 | C7H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29922-56-3
Molecular Formula:
C7H7BrO2
Molecular Mass:
203.04 g/mol
Names and Synonyms:
3-Bromo-4-Hydroxybenzenemethanol
Benzenemethanol, 3-bromo-4-hydroxy-
Benzyl alcohol, 3-bromo-4-hydroxy-
3-Bromo-4-hydroxybenzenemethanol
3-Bromo-4-hydroxybenzyl alcohol
3-bromo-4-hydroxybenzenemethanol
2-Bromo-4-hydroxymethylphenol
Identifiers:
SMILES:
OCc1ccc(O)c(Br)c1
InChI:
InChI=1S/C7H7BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-3,9-10H,4H2
Key Properties
Melting Point
127-129 °C @ Solvent: Ethyl acetate, Hexane
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 | 203.04 g/mol | CAS Common Chemistry |
| 203.03499999999997 g/mol | RDKit | |
| 201.962941564 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 |
| Molar Refractivity | 41.72960000000001 | RDKit |
