Ethyl 4-(2-Chlorophenyl)-2，4-dioxobutanoate - ≥95% , CAS No.338982-35-7

CAS: 338982-35-7 Cat. No.: E731939 Summenformel: C₁₂H₁₁ClO₄ Molekulargewicht: 254.66 PubChem CID: 43186905

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C(=O)CC(=O)C1=CC=CC=C1Cl

IUPAC Name

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

InChIKey

CYWSDZSLUSCKMG-UHFFFAOYSA-N

INCHI

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

Isomere SMILES

CCOC(=O)C(=O)CC(=O)C1=CC=CC=C1Cl

PubChem CID

43186905

Molekulargewicht

254.66

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 Vinylogous halides 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 - 1,3-diketone - Chlorobenzene - Fatty acid ester - Halobenzene - Fatty acyl - Aryl halide - Monocyclic benzene moiety - Alpha-keto acid - Aryl chloride - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organohalogen compound - 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: 314.000
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 338982-35-7, the molecular formula is C12H11ClO4, and the molecular weight is 254.66 g/mol. InChIKey CYWSDZSLUSCKMG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.