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

CAS: 5814-38-0 Cat. No.: E185353 Summenformel: C₁₂H₁₁ClO₄ Molekulargewicht: 254.7 EG-Nummer: 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

Synonyme

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-

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488190638

Kanonisches Lächeln

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

Isomere SMILES

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

Molekulargewicht

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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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