Methyl 4-(3,4-dichlorophenyl)-4-oxobutanoate , CAS No.95652-74-7

CAS: 95652-74-7 Cat. No.: M1287370 Molecular Weight: 261.1

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC(=O)CCC(=O)C1=CC(=C(C=C1)Cl)Cl
• IUPAC Name: methyl 4-(3,4-dichlorophenyl)-4-oxobutanoate
• InChIKey: UJWNTEMUBXPDGJ-UHFFFAOYSA-N
• INCHI: 1S/C11H10Cl2O3/c1-16-11(15)5-4-10(14)7-2-3-8(12)9(13)6-7/h2-3,6H,4-5H2,1H3
• Molecular Weight: 261.1

Taxonomic Classification

Taxonomy Tree

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

• 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 Gamma-keto acids and derivatives Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Fatty acid methyl esters Aryl chlorides Methyl esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - 1,2-dichlorobenzene - Aryl alkyl ketone - Gamma-keto acid - Chlorobenzene - Fatty acid ester - Halobenzene - Fatty acid methyl ester - Keto acid - Aryl halide - Benzenoid - Aryl chloride - Fatty acyl - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - 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

Chemical and Physical Properties

• Molecular Weight: 261.100 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 260.001 Da
• Monoisotopic Mass: 260.001 Da
• Topological Polar Surface Area: 43.400 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