Back to Search
3-Bromo-2-Methylbenzenemethanol
CAS: 83647-43-2 | C8H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83647-43-2
Molecular Formula:
C8H9BrO
Molecular Mass:
201.06 g/mol
Names and Synonyms:
3-Bromo-2-Methylbenzenemethanol
Benzenemethanol, 3-bromo-2-methyl-
3-Bromo-2-methylbenzenemethanol
3-Bromo-2-methylbenzyl alcohol
(3-Bromo-2-methylphenyl)methanol
Identifiers:
SMILES:
Cc1c(Br)cccc1CO
InChI:
InChI=1S/C8H9BrO/c1-6-7(5-10)3-2-4-8(6)9/h2-4,10H,5H2,1H3
Key Properties
Melting Point
103-104 °C @ Solvent: Benzene
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 | 201.06 g/mol | CAS Common Chemistry |
| 201.06300000000002 g/mol | RDKit | |
| 199.983677008 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 |
| Molar Refractivity | 44.80180000000002 | RDKit |
