| Sonrisas canónicas | C1=CC(=C(C=C1C(=O)CCCC(=O)O)F)F |
|---|---|
| IUPAC Name | 5-(3,4-difluorophenyl)-5-oxopentanoic acid |
| InChIKey | AJFXSKMQZMJMNC-UHFFFAOYSA-N |
| INCHI | 1S/C11H10F2O3/c12-8-5-4-7(6-9(8)13)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16) |
| Isómeros SMILES | C1=CC(=C(C=C1C(=O)CCCC(=O)O)F)F |
| PubChem CID | 2758341 |
| Peso molecular | 228.195 |
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 |
| Clase | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Butyrophenones Medium-chain fatty acids Benzoyl derivatives Aryl alkyl ketones Halogenated fatty acids Fluorobenzenes Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Butyrophenone - Benzoyl - Medium-chain fatty acid - Aryl alkyl ketone - Halogenated fatty acid - Halobenzene - Fluorobenzene - Aryl halide - Benzenoid - Aryl fluoride - Fatty acyl - Fatty acid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - 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 | 228.190 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 228.06 Da |
| Monoisotopic Mass | 228.06 Da |
| Topological Polar Surface Area | 54.400 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 268.000 |
| 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 |
