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2-Bromo-1-(2-Hydroxyphenyl)Ethanone
CAS: 2491-36-3 | C8H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2491-36-3
Molecular Formula:
C8H7BrO2
Molecular Mass:
215.05 g/mol
Names and Synonyms:
2-Bromo-1-(2-Hydroxyphenyl)Ethanone
Ethanone, 2-bromo-1-(2-hydroxyphenyl)-
Acetophenone, 2-bromo-2′-hydroxy-
2-Bromo-1-(2-hydroxyphenyl)ethanone
2-Bromo-2′-hydroxyacetophenone
ω-Bromo-o-hydroxyacetophenone
α-Bromo-2-hydroxyacetophenone
2′-Hydroxy-2-bromoacetophenone
2-Hydroxyphenacyl bromide
Bromomethyl 2-hydroxyphenyl ketone
2-Bromo-1-(2-hydroxyphenyl)ethan-1-one
Identifiers:
SMILES:
O=C(CBr)c1ccccc1O
InChI:
InChI=1S/C8H7BrO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,10H,5H2
Key Properties
Boiling Point
152-158 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
70-71 °C
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 | 215.05 g/mol | CAS Common Chemistry |
| 215.04600000000002 g/mol | RDKit | |
| 213.962941564 g/mol | RDKit | |
| Boiling Point | 152-158 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,10H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SGPKEYSZPHMVNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-71 °C | CAS Common Chemistry |
| Name | 2-Bromo-1-(2-hydroxyphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9697999999999998 | RDKit |
| Molar Refractivity | 46.23130000000002 | RDKit |
