Ethyl 4-(2-nitrophenyl)-2,4-dioxobutanoate - ≥98% , CAS No.178114-28-8

CAS: 178114-28-8 Cat. No.: E1257541 Formula: C₁₂H₁₁NO₆ Peso molecolare: 265.22

QUALITÀ & PUREZZA ≥98%

Storage

Room temperature

Shipped In

Normal

Specifiche

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

CCOC(=O)C(=O)CC(=O)C1=CC=CC=C1[N+](=O)[O-]

IUPAC Name

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

InChIKey

JVOTVLRLNFEFOV-UHFFFAOYSA-N

INCHI

1S/C12H11NO6/c1-2-19-12(16)11(15)7-10(14)8-5-3-4-6-9(8)13(17)18/h3-6H,2,7H2,1H3

Peso molecolare

265.22

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 Nitrobenzenes Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds Gamma-keto acids and derivatives Beta-diketones Fatty acid esters Alpha-keto acids and derivatives Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Nitrobenzene - Benzoyl - Nitroaromatic compound - Gamma-keto acid - Aryl alkyl ketone - Fatty acid ester - 1,3-diketone - Alpha-keto acid - Monocyclic benzene moiety - Keto acid - Fatty acyl - 1,3-dicarbonyl compound - Benzenoid - C-nitro compound - Organic nitro compound - Carboxylic acid ester - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organic cation - 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: 265.220 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 265.059 Da
• Monoisotopic Mass: 265.059 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 386.000
• 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