| Canonical Smiles | CCCCC(=O)C1=CC(=C(C=C1)Cl)Cl |
|---|---|
| IUPAC Name | 1-(3,4-dichlorophenyl)pentan-1-one |
| InChIKey | DAQIQOIKLVJWKH-UHFFFAOYSA-N |
| INCHI | 1S/C11H12Cl2O/c1-2-3-4-11(14)8-5-6-9(12)10(13)7-8/h5-7H,2-4H2,1H3 |
| Isomeric SMILES | CCCCC(=O)C1=CC(=C(C=C1)Cl)Cl |
| PubChem CID | 2774046 |
| Molecular Weight | 231.12 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Butyrophenone - Benzoyl - 1,2-dichlorobenzene - Aryl alkyl ketone - Halobenzene - Chlorobenzene - Aryl chloride - Monocyclic benzene moiety - Benzenoid - Aryl halide - Organochloride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - 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 | 231.110 g/mol |
|---|---|
| XLogP3 | 4.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Exact Mass | 230.027 Da |
| Monoisotopic Mass | 230.027 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 194.000 |
| 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 |
