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Molecule
2-Bromobenzyl Alcohol
CAS: 18982-54-2 · C7H7BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18982-54-2
- Molecular Formula
- C7H7BrO
- Molecular Mass
- 187.04 g/mol
Identifiers
CAS Registry Number
18982-54-2
SMILES
OCc1ccccc1Br
InChI Key
IOWGHQGLUMEZKG-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
Names and Synonyms
- 2-Bromobenzyl Alcohol Systematic Name
- Benzenemethanol, 2-bromo- Synonym
- Benzyl alcohol, o-bromo- Synonym
- 2-Bromobenzenemethanol Synonym
- o-Bromobenzyl alcohol Synonym
- 2-Bromobenzyl alcohol Synonym
- 1-Bromo-2-(hydroxymethyl)benzene Synonym
- 2-Bromophenylmethanol Synonym
- 2-Hydroxymethyl-1-bromobenzene Synonym
- 2-(Hydroxymethyl)phenyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.04 g/mol | CAS Common Chemistry |
| 187.03599999999997 g/mol | RDKit | |
| 187.036 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC=CC1CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IOWGHQGLUMEZKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | 2-Bromobenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.9413999999999998 | RDKit |
| 1.9414 | RDKit | |
| 2.13 | chempirical lib | |
| Molar Refractivity | 40.06480000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 185.968026944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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 = 187.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrO.
