| Sonrisas canónicas | C1=C(C=C(C=C1Cl)Cl)C(=O)CCCC(=O)O |
|---|---|
| IUPAC Name | 5-(3,5-dichlorophenyl)-5-oxopentanoic acid |
| InChIKey | UCELXQXKMALAOX-UHFFFAOYSA-N |
| INCHI | 1S/C11H10Cl2O3/c12-8-4-7(5-9(13)6-8)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16) |
| Isómeros SMILES | C1=C(C=C(C=C1Cl)Cl)C(=O)CCCC(=O)O |
| PubChem CID | 2758182 |
| Peso molecular | 261.1 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Clase | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Butyrophenones Medium-chain fatty acids Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Halogenated fatty acids Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Butyrophenone - Benzoyl - 1,3-dichlorobenzene - Medium-chain fatty acid - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Halogenated fatty acid - Aryl halide - Aryl chloride - Fatty acyl - Monocyclic benzene moiety - Fatty acid - Benzenoid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Aromatic homomonocyclic compound |
| Descripción | 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 |
| Peso molecular | 261.100 g/mol |
|---|---|
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 260.001 Da |
| Monoisotopic Mass | 260.001 Da |
| Topological Polar Surface Area | 54.400 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 258.000 |
| 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 |
