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Molecule
3′,5′-Dibromo-4′-Hydroxyacetophenone
CAS: 2887-72-1 · C8H6Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2887-72-1
- Molecular Formula
- C8H6Br2O2
- Molecular Mass
- 293.94 g/mol
Identifiers
CAS Registry Number
2887-72-1
SMILES
CC(=O)c1cc(Br)c(O)c(Br)c1
InChI Key
ZNWPTJSBHHIXLJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Br2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3
Names and Synonyms
- 3′,5′-Dibromo-4′-Hydroxyacetophenone Systematic Name
- Ethanone, 1-(3,5-dibromo-4-hydroxyphenyl)- Synonym
- Acetophenone, 3′,5′-dibromo-4′-hydroxy- Synonym
- 1-(3,5-Dibromo-4-hydroxyphenyl)ethanone Synonym
- 3′,5′-Dibromo-4′-hydroxyacetophenone Synonym
- NSC 41698 Synonym
- 1-(3,5-Dibromo-4-hydroxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.94 g/mol | CAS Common Chemistry |
| 293.942 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(Br)=C(O)C(Br)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Br2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNWPTJSBHHIXLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | 3′,5′-Dibromo-4′-hydroxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.1198000000000006 | RDKit |
| 3.1198 | RDKit | |
| Molar Refractivity | 53.51130000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 291.873453632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 293.94 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Br2O2.
