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Molecule
2-Bromo-1-(4-Hydroxyphenyl)Ethanone
CAS: 2491-38-5 · C8H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2491-38-5
- Molecular Formula
- C8H7BrO2
- Molecular Mass
- 215.05 g/mol
Identifiers
CAS Registry Number
2491-38-5
SMILES
O=C(CBr)c1ccc(O)cc1
InChI Key
LJYOFQHKEWTQRH-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2
Names and Synonyms
- 2-Bromo-1-(4-Hydroxyphenyl)Ethanone Synonym
- Ethanone, 2-bromo-1-(4-hydroxyphenyl)- Synonym
- Acetophenone, 2-bromo-4′-hydroxy- Synonym
- 2-Bromo-1-(4-hydroxyphenyl)ethanone Synonym
- 2-Bromo-4′-hydroxyacetophenone Synonym
- Busan 90 Synonym
- p-Hydroxyphenacyl bromide Synonym
- 4′-Hydroxy-2-bromoacetophenone Synonym
- 4-Hydroxyphenacyl bromide Synonym
- α-Bromo-4′-hydroxyacetophenone Synonym
- α-Bromo-p-hydroxyacetophenone Synonym
- ω-Bromo-p-hydroxyacetophenone Synonym
- 1-(4-Hydroxyphenyl)-2-bromoethanone Synonym
- Busan 1130 Synonym
- 2-Bromo-1-(4-hydroxyphenyl)ethan-1-one Synonym
- Butrol 1130 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(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 |
| 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
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 215.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrO2.
