Ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate - ≥98% , CAS No.5814-38-0

CAS: 5814-38-0 Cat. No.: E185353 Fórmula: C₁₂H₁₁ClO₄ Peso molecular: 254.7 Número CE: 853-197-8

GRADE & PURITY ≥98%

Synonyms

GS-1928 | STK662687 | DTXSID50345190 | Z104341188 | Benzenebutanoic acid, 4-chloro-.alpha.,.gamma.-dioxo-, ethyl ester | 2-Oxo-3-[3-chlorobenzoyl]propanoic acid, ethyl ester | A18937 | Ethyl 4-[4-chlorophenyl]-2,4-dioxobutyrate | SR-01000251841 | Ethyl 4-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

GS-1928 | STK662687 | DTXSID50345190 | Z104341188 | Benzenebutanoic acid, 4-chloro-.alpha.,.gamma.-dioxo-, ethyl ester | 2-Oxo-3-[3-chlorobenzoyl]propanoic acid, ethyl ester | A18937 | Ethyl 4-[4-chlorophenyl]-2,4-dioxobutyrate | SR-01000251841 | Ethyl 4-

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488190638

Sorrisos canónicos

CCOC(=O)C(=O)CC(=O)C1=CC=C(C=C1)Cl

IUPAC Name

ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate

InChIKey

BDFNRYGGOPNIAG-UHFFFAOYSA-N

INCHI

1S/C12H11ClO4/c1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3

SMILES isoméricas

CCOC(=O)C(=O)CC(=O)C1=CC=C(C=C1)Cl

Peso molecular

254.7

Reaxy-Rn

2696453

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2696453&ln=

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 Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Chlorobenzenes Beta-diketones Aryl chlorides Alpha-keto acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Gamma-keto acid - Aryl alkyl ketone - Chlorobenzene - Fatty acid ester - 1,3-diketone - Halobenzene - Keto acid - Aryl halide - Aryl chloride - Alpha-keto acid - Monocyclic benzene moiety - 1,3-dicarbonyl compound - Benzenoid - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - 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: 254.660 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 254.035 Da
• Monoisotopic Mass: 254.035 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 306.000
• 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