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2-Bromobenzeneethanol
CAS: 1074-16-4 | C8H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1074-16-4
Molecular Formula:
C8H9BrO
Molecular Mass:
201.06 g/mol
Names and Synonyms:
2-Bromobenzeneethanol
Benzeneethanol, 2-bromo-
Phenethyl alcohol, o-bromo-
2-Bromobenzeneethanol
o-Bromophenethyl alcohol
o-Bromophenylethyl alcohol
2-Bromophenethyl alcohol
2-(2-Bromophenyl)ethanol
2-(2-Hydroxyethyl)bromobenzene
2-(2-Bromophenyl)ethan-1-ol
Identifiers:
SMILES:
OCCc1ccccc1Br
InChI:
InChI=1S/C8H9BrO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6H2
Key Properties
Boiling Point
135-137 °C @ Press: 12 Torr
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 |
| 201.06299999999996 g/mol | RDKit | |
| 199.983677008 g/mol | RDKit | |
| Boiling Point | 135-137 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 | RDKit |
