≥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.
Description
5-(4-Chlorophenyl)-1,3-cyclohexanedione may be used in the synthesis of 3-(5-(4-chlorophenyl)-3-oxocyclohex-1-enylamino)thiophene-2-carbonitrile.
| Sonrisas canónicas | C1C(CC(=O)CC1=O)C2=CC=C(C=C2)Cl |
|---|---|
| IUPAC Name | 5-(4-chlorophenyl)cyclohexane-1,3-dione |
| InChIKey | MAFYKXZPGMHTIA-UHFFFAOYSA-N |
| INCHI | 1S/C12H11ClO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2 |
| Isómeros SMILES | C1C(CC(=O)CC1=O)C2=CC=C(C=C2)Cl |
| Peso molecular | 222.66 |
| Reaxy-Rn | 1963386 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1963386&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 | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorobenzenes |
| Alternative Parents | Beta-diketones Aryl chlorides Cyclic ketones Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 1,3-diketone - Chlorobenzene - 1,3-dicarbonyl compound - Aryl halide - Aryl chloride - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety. |
| External Descriptors | Not available |
| Peso molecular | 222.670 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 222.045 Da |
| Monoisotopic Mass | 222.045 Da |
| Topological Polar Surface Area | 34.100 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 251.000 |
| 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 |
