Ethyl 4-(4-cyanophenyl)-2,4-dioxobutanoate - ≥97% , CAS No.649557-55-1

CAS: 649557-55-1 Cat. No.: E1044109 Formula: C₁₃H₁₁NO₄ Peso molecolare: 245.230 Numero EC: 962-662-5

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

CCOC(=O)C(=O)CC(=O)C1=CC=C(C=C1)C#N

IUPAC Name

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

InChIKey

NAFLGJUISVNDKT-UHFFFAOYSA-N

INCHI

1S/C13H11NO4/c1-2-18-13(17)12(16)7-11(15)10-5-3-9(8-14)4-6-10/h3-6H,2,7H2,1H3

Peso molecolare

245.230

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 Benzonitriles Aryl alkyl ketones Fatty acid esters Beta-diketones Alpha-keto acids and derivatives Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzonitrile - Benzoyl - Aryl alkyl ketone - Gamma-keto acid - 1,3-diketone - Fatty acid ester - Alpha-keto acid - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Carboxylic acid derivative - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Cyanide - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 245.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 245.069 Da
• Monoisotopic Mass: 245.069 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 385.000
• 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