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2-Bromo-1-(4-Hydroxyphenyl)Ethanone
CAS: 2491-38-5 | C8H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2491-38-5
Molecular Formula:
C8H7BrO2
Molecular Mass:
215.05 g/mol
Names and Synonyms:
2-Bromo-1-(4-Hydroxyphenyl)Ethanone
Ethanone, 2-bromo-1-(4-hydroxyphenyl)-
Acetophenone, 2-bromo-4′-hydroxy-
2-Bromo-1-(4-hydroxyphenyl)ethanone
2-Bromo-4′-hydroxyacetophenone
Busan 90
p-Hydroxyphenacyl bromide
4′-Hydroxy-2-bromoacetophenone
4-Hydroxyphenacyl bromide
α-Bromo-4′-hydroxyacetophenone
α-Bromo-p-hydroxyacetophenone
ω-Bromo-p-hydroxyacetophenone
1-(4-Hydroxyphenyl)-2-bromoethanone
Busan 1130
2-Bromo-1-(4-hydroxyphenyl)ethan-1-one
Butrol 1130
Identifiers:
SMILES:
O=C(CBr)c1ccc(O)cc1
InChI:
InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2
Key Properties
Melting Point
130 °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 | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LJYOFQHKEWTQRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | 2-Bromo-1-(4-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 |
