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Molecule
3-Bromo-2-Methylbenzenemethanol
CAS: 83647-43-2 · C8H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83647-43-2
- Molecular Formula
- C8H9BrO
- Molecular Mass
- 201.06 g/mol
Identifiers
CAS Registry Number
83647-43-2
SMILES
Cc1c(Br)cccc1CO
InChI Key
XYDXDWXAAQXHLK-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrO/c1-6-7(5-10)3-2-4-8(6)9/h2-4,10H,5H2,1H3
Names and Synonyms
- 3-Bromo-2-Methylbenzenemethanol Synonym
- Benzenemethanol, 3-bromo-2-methyl- Synonym
- 3-Bromo-2-methylbenzenemethanol Synonym
- 3-Bromo-2-methylbenzyl alcohol Synonym
- (3-Bromo-2-methylphenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.06 g/mol | CAS Common Chemistry |
| 201.06300000000002 g/mol | RDKit | |
| 201.063 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC(=C1C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c1-6-7(5-10)3-2-4-8(6)9/h2-4,10H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYDXDWXAAQXHLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 3-Bromo-2-methylbenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.24982 | RDKit |
| 2.2498 | RDKit | |
| Molar Refractivity | 44.80180000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 199.983677008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
External Resources
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MW = 201.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BrO.
