Methyl 4-(4-fluorophenyl)-2,4-dioxobutanoate - ≥95% , CAS No.39757-34-1

CAS: 39757-34-1 Cat. No.: M1071215 Molecular Weight: 224.187 EC Number: 824-811-1 PubChem CID: 4552592

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C(=O)CC(=O)C1=CC=C(C=C1)F
• IUPAC Name: methyl 4-(4-fluorophenyl)-2,4-dioxobutanoate
• InChIKey: PAEDUWHKVNTJMJ-UHFFFAOYSA-N
• INCHI: 1S/C11H9FO4/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
• Isomeric SMILES: COC(=O)C(=O)CC(=O)C1=CC=C(C=C1)F
• PubChem CID: 4552592
• Molecular Weight: 224.187

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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 Fluorobenzenes Fatty acid esters Beta-diketones Aryl fluorides Alpha-keto acids and derivatives Methyl esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Gamma-keto acid - 1,3-diketone - Fatty acid ester - Fluorobenzene - Halobenzene - Alpha-keto acid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 122-128°C
• Molecular Weight: 224.180 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 224.048 Da
• Monoisotopic Mass: 224.048 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 292.000
• 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