5-(2,4-Dichlorophenyl)-5-oxovaleric acid , CAS No.172167-99-6

CAS: 172167-99-6 Cat. No.: D1303347 Formule: C₁₁H₁₀Cl₂O₃ Poids moléculaire: 261.1 PubChem CID: 10467813

Storage

Room temperature

Shipped In

Normal

Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

C1=CC(=C(C=C1Cl)Cl)C(=O)CCCC(=O)O

IUPAC Name

5-(2,4-dichlorophenyl)-5-oxopentanoic acid

InChIKey

KMCXHVWSVOXHPN-UHFFFAOYSA-N

INCHI

1S/C11H10Cl2O3/c12-7-4-5-8(9(13)6-7)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16)

Isomères SMILES

C1=CC(=C(C=C1Cl)Cl)C(=O)CCCC(=O)O

PubChem CID

10467813

Poids moléculaire

261.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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 Vinylogous halides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Medium-chain fatty acid - Benzoyl - 1,3-dichlorobenzene - Halogenated fatty acid - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Fatty acyl - Fatty acid - Benzenoid - Monocyclic benzene moiety - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Organochloride - 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Poids moléculaire: 261.100 g/mol
• XLogP3: 2.800
• 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: 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