Ethyl (4-Fluorobenzoyl)acetate - ≥98%(GC) , CAS No.1999-00-4

CAS: 1999-00-4 Cat. No.: E123301 Formule: FC₆H₄COCH₂CO₂C₂H₅ Poids moléculaire: 210.2 Numéro CE: 606-415-9

GRADE & PURITY ≥98%(GC)

Synonyms

3-(4--Fluorophenyl)-3-oxo-propionic ethyl ester | 3-(4-Fluorophenyl)-3-oxo-propionic ethyl ester | 4-Fluoro-beta-oxobenzenepropanoic acid, ethyl ester | BENZENEPROPANOIC ACID, 4-FLUORO-BETA-OXO-, ETHYL ESTER | ethyl beta-(p-fluorophenyl)-beta-oxopropionat

Storage

Room temperature,Argon charged

Shipped In

Normal

Vue d’ensemble

Ethyl (4-fluorobenzoyl)acetate on condensation with benzofurazan oxide yields 2-(carboethoxy)-3-(4′-fluoro)phenylquinoxaline1,4-dioxide.
Reactant used as a precursor in: 1.Condensation reactions with diamines via C-C bond cleavage for synthesis of benzimidazoles and perimidines. 2.for possible use as antimalarial treatments 3.Base-promoted domino Michael addition / cyclization / elimination reactions for synthesis of hydroxybenzophenones. 4.Oxidative cross-coupling with indoles via dioxygen activation. 5.Cyclization of keto esters for synthesis of pyrones. 6.Lewis base catalyzed hydrosilylation for synthesis of α-acetoxy β-amino acid derivatives. 7.Conia-ene reactions for synthesis of methylenecyclopentane derivatives.

Specifications

Synonymes

3-(4--Fluorophenyl)-3-oxo-propionic ethyl ester | 3-(4-Fluorophenyl)-3-oxo-propionic ethyl ester | 4-Fluoro-beta-oxobenzenepropanoic acid, ethyl ester | BENZENEPROPANOIC ACID, 4-FLUORO-BETA-OXO-, ETHYL ESTER | ethyl beta-(p-fluorophenyl)-beta-oxopropionat

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

Pubchem Sid

488193108

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193108

Sourires canoniques

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

IUPAC Name

ethyl 3-(4-fluorophenyl)-3-oxopropanoate

InChIKey

SJUXLKYJKQBZLM-UHFFFAOYSA-N

INCHI

1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3

Isomères SMILES

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

WGK Allemagne

3

Poids moléculaire

210.2

Reaxy-Rn

2212581

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2212581&ln=

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: Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Fatty acid esters Beta-keto acids and derivatives Aryl fluorides 1,3-dicarbonyl compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Beta-keto acid - Fatty acid ester - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - 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

Propriétés chimiques et physiques

• Sensibilité: air sensitive
• Indice de réfraction: 1.504
• Point d'ébullition (°C): 120°C/1mmHg
• Poids moléculaire: 210.200 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 210.069 Da
• Monoisotopic Mass: 210.069 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 232.000
• 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