≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(=O)CC(=O)C1=C(C=CC(=C1)Br)O |
|---|---|
| IUPAC Name | 1-(5-bromo-2-hydroxyphenyl)butane-1,3-dione |
| InChIKey | GCPQDUDCTCGTCZ-UHFFFAOYSA-N |
| INCHI | 1S/C10H9BrO3/c1-6(12)4-10(14)8-5-7(11)2-3-9(8)13/h2-3,5,13H,4H2,1H3 |
| Isomeric SMILES | CC(=O)CC(=O)C1=C(C=CC(=C1)Br)O |
| WGK Germany | 3 |
| Molecular Weight | 257.08 |
| Reaxy-Rn | 10069290 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10069290&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Butyrophenones P-bromophenols Benzoyl derivatives Aryl alkyl ketones Bromobenzenes Beta-diketones 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Vinylogous acids Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Butyrophenone - Benzoyl - 4-halophenol - 4-bromophenol - Aryl alkyl ketone - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - 1,3-diketone - Phenol - Aryl halide - Aryl bromide - Monocyclic benzene moiety - 1,3-dicarbonyl compound - Benzenoid - Vinylogous acid - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 257.079 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 255.974 Da |
| Monoisotopic Mass | 255.974 Da |
| Topological Polar Surface Area | 54.400 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 240.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
