Ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate - ≥98% , CAS No.31686-94-9

CAS: 31686-94-9 Cat. No.: E192689 Fórmula: C₁₂H₁₁FO₄ Peso molecular: 238.21

GRADE & PURITY ≥98%

Synonyms

Ethyl4-(4-fluorophenyl)-2,4-dioxobutanoate | AKOS000210885 | Ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate # | DS-17462 | DTXSID90344400 | ethyl 3-(4-fluorobenzoyl)pyruvate | SCHEMBL1739390 | 4-(4-Fluorophenyl)-2,4-dioxobutanoic acid ethyl ester | MFCD02672

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ethyl4-(4-fluorophenyl)-2,4-dioxobutanoate | AKOS000210885 | Ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate # | DS-17462 | DTXSID90344400 | ethyl 3-(4-fluorobenzoyl)pyruvate | SCHEMBL1739390 | 4-(4-Fluorophenyl)-2,4-dioxobutanoic acid ethyl ester | MFCD02672

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504759439
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759439
• Sonrisas canónicas: CCOC(=O)C(=O)CC(=O)C1=CC=C(C=C1)F
• IUPAC Name: ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate
• InChIKey: LVLZSYCLOPEBSR-UHFFFAOYSA-N
• INCHI: 1S/C12H11FO4/c1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3
• Isómeros SMILES: CCOC(=O)C(=O)CC(=O)C1=CC=C(C=C1)F
• Peso molecular: 238.21
• Reaxy-Rn: 2977866
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2977866&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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 Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Gamma-keto acid - Aryl alkyl ketone - Fatty acid ester - Fluorobenzene - 1,3-diketone - Halobenzene - Keto acid - Aryl halide - Aryl fluoride - 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 - Organofluoride - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 238.210 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 238.064 Da
• Monoisotopic Mass: 238.064 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 31686-94-9, the molecular formula is C12H11FO4, and the molecular weight is 238.21 g/mol. InChIKey LVLZSYCLOPEBSR-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.