Back to Search
Molecule
2-Bromo-1-(3-Hydroxyphenyl)Ethanone
CAS: 2491-37-4 · C8H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2491-37-4
- Molecular Formula
- C8H7BrO2
- Molecular Mass
- 215.05 g/mol
Identifiers
CAS Registry Number
2491-37-4
SMILES
O=C(CBr)c1cccc(O)c1
InChI Key
IEPSGFQQGKPTPM-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,10H,5H2
Names and Synonyms
- 2-Bromo-1-(3-Hydroxyphenyl)Ethanone Synonym
- α-Bromo-3-hydroxyacetophenone Synonym
- 2-Bromo-1-(3-hydroxyphenyl)ethan-1-one Synonym
- Ethanone, 2-bromo-1-(3-hydroxyphenyl)- Synonym
- 2-Bromo-1-(3-hydroxyphenyl)ethanone Synonym
- m-Bromoacetylphenol Synonym
- ω-Bromo-m-hydroxyacetophenone Synonym
- 3-Hydroxyphenacyl bromide Synonym
- 2-Bromo-3′-hydroxyacetophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.05 g/mol | CAS Common Chemistry |
| 215.04600000000002 g/mol | RDKit | |
| 215.046 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=C(O)C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,10H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IEPSGFQQGKPTPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-72 °C | CAS Common Chemistry |
| Name | 2-Bromo-1-(3-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 | 1.9698 | RDKit |
| 1.93 | chempirical lib | |
| Molar Refractivity | 46.23130000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 213.962941564 g/mol | RDKit |
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
Convert
Quick conversion
MW = 215.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrO2.
