≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated Ships Wet ice 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.
| ALogP | 3.4 |
|---|
| Canonical Smiles | CC1=CC=C(C=C1)C(=O)C(Cl)Cl |
|---|---|
| IUPAC Name | 2,2-dichloro-1-(4-methylphenyl)ethanone |
| InChIKey | UPIAQBGYLUPFBC-UHFFFAOYSA-N |
| INCHI | 1S/C9H8Cl2O/c1-6-2-4-7(5-3-6)8(12)9(10)11/h2-5,9H,1H3 |
| Isomeric SMILES | CC1=CC=C(C=C1)C(=O)C(Cl)Cl |
| PubChem CID | 576771 |
| Molecular Weight | 203.06 |
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 | Benzoyl derivatives Aryl alkyl ketones Toluenes Alpha-chloroketones Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - Toluene - Benzenoid - Monocyclic benzene moiety - Alpha-haloketone - Alpha-chloroketone - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - 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 |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Molecular Weight | 203.060 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Exact Mass | 201.995 Da |
| Monoisotopic Mass | 201.995 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 160.000 |
| 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 |
