Ethyl (2-fluorobenzoyl)acetate - ≥95% , CAS No.1479-24-9

CAS: 1479-24-9 Cat. No.: E476862 Formule: FC₆H₄COCH₂CO₂C₂H₅ Poids moléculaire: 210.2

GRADE & PURITY ≥95%

Synonyms

(2-Fluorobenzoyl)acetic Acid Ethyl Ester | 3-(2-Fluorophenyl)-3-oxopropionic Acid Ethyl Ester

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Vue d’ensemble

Description

Ethyl (2-fluorobenzoyl)acetate may be used in chemical synthesis.

Specifications

Synonymes

(2-Fluorobenzoyl)acetic Acid Ethyl Ester | 3-(2-Fluorophenyl)-3-oxopropionic Acid Ethyl Ester

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C,Protected from light,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

Pubchem Sid

488189348

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189348

Sourires canoniques

CCOC(=O)CC(=O)C1=CC=CC=C1F

IUPAC Name

ethyl 3-(2-fluorophenyl)-3-oxopropanoate

InChIKey

YMUNUVJSNWUWDA-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

CCOC(=O)CC(=O)C1=CC=CC=C1F

WGK Allemagne

3

Poids moléculaire

210.2

Reaxy-Rn

2842344

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2842344&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 Vinylogous halides 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 - Keto acid - 1,3-dicarbonyl compound - Vinylogous halide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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: light sensitive；air sensitive
• Indice de réfraction: 1.52
• Point d'éclair (°F): >235.4 °F
• Point d'éclair (°C): >113 °C
• Point d'ébullition (°C): 108 °C/3 mmHg
• 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: 240.000
• 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