Ethyl 4-(2,5-dichlorophenyl)-2,4-dioxobutanoate - ≥95% , CAS No.1019457-33-0

CAS: 1019457-33-0 Cat. No.: E949368 Fórmula: C₁₂H₁₀O₄Cl₂ Peso molecular: 289.11 Número CE: 156-611-9 PubChem CID: 43186892

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)C(=O)CC(=O)C1=C(C=CC(=C1)Cl)Cl
• IUPAC Name: ethyl 4-(2,5-dichlorophenyl)-2,4-dioxobutanoate
• InChIKey: WOGGELNYWFIWOJ-UHFFFAOYSA-N
• INCHI: 1S/C12H10Cl2O4/c1-2-18-12(17)11(16)6-10(15)8-5-7(13)3-4-9(8)14/h3-5H,2,6H2,1H3
• SMILES isoméricas: CCOC(=O)C(=O)CC(=O)C1=C(C=CC(=C1)Cl)Cl
• PubChem CID: 43186892
• Peso molecular: 289.11

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 Gamma-keto acids and derivatives Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Beta-diketones Aryl chlorides Alpha-keto acids and derivatives Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - 1,4-dichlorobenzene - Gamma-keto acid - Aryl alkyl ketone - Chlorobenzene - 1,3-diketone - Fatty acid ester - Halobenzene - Benzenoid - 1,3-dicarbonyl compound - Monocyclic benzene moiety - Alpha-keto acid - Aryl chloride - Fatty acyl - Aryl halide - Keto acid - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 289.110 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 287.996 Da
• Monoisotopic Mass: 287.996 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 343.000
• 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