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Molecule
2-Bromobenzeneethanol
CAS: 1074-16-4 · C8H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1074-16-4
- Molecular Formula
- C8H9BrO
- Molecular Mass
- 201.06 g/mol
Identifiers
CAS Registry Number
1074-16-4
SMILES
OCCc1ccccc1Br
InChI Key
ADLOWZRDUHSVRU-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6H2
Names and Synonyms
- 2-Bromobenzeneethanol Systematic Name
- Benzeneethanol, 2-bromo- Synonym
- Phenethyl alcohol, o-bromo- Synonym
- 2-Bromobenzeneethanol Synonym
- o-Bromophenethyl alcohol Synonym
- o-Bromophenylethyl alcohol Synonym
- 2-Bromophenethyl alcohol Synonym
- 2-(2-Bromophenyl)ethanol Synonym
- 2-(2-Hydroxyethyl)bromobenzene Synonym
- 2-(2-Bromophenyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.06 g/mol | CAS Common Chemistry |
| 201.06299999999996 g/mol | RDKit | |
| 201.063 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC=CC1CCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ADLOWZRDUHSVRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromobenzeneethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9839 | RDKit |
| Molar Refractivity | 44.931800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 199.983677008 g/mol | RDKit |
| Boiling Point | 135-137 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
