Ethyl 2-Fluoroacetoacetate - ≥95%(GC) , CAS No.1522-41-4

CAS: 1522-41-4 Cat. No.: E156450 Formule: C₆H₉FO₃ Poids moléculaire: 148.13 Beilstein Registry Number: 3(4)1546 Numéro CE: 629-671-3

GRADE & PURITY ≥95%(GC)

Synonyms

AT18756 | FT-0633633 | butanoic acid, 2-fluoro-3-oxo-, ethyl ester | ethyl-2-fluoroacetoacetate | STL555588 | Ethyl 2-fluoroacetoacetate | ethyl 2-fluoro-acetoacetate | AKOS005063504 | J-008906 | 2-fluoro-3-oxo-butyric acid ethyl ester | MFCD00215830 | SY

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonymes

AT18756 | FT-0633633 | butanoic acid, 2-fluoro-3-oxo-, ethyl ester | ethyl-2-fluoroacetoacetate | STL555588 | Ethyl 2-fluoroacetoacetate | ethyl 2-fluoro-acetoacetate | AKOS005063504 | J-008906 | 2-fluoro-3-oxo-butyric acid ethyl ester | MFCD00215830 | SY

Spécifications et pureté

≥95%(GC)

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Pureté

≥95%(GC)

Noms et identifiants

• Pubchem Sid: 508808108
• Sourires canoniques: CCOC(=O)C(C(=O)C)F
• IUPAC Name: ethyl 2-fluoro-3-oxobutanoate
• InChIKey: SHTFQLHOTAJQRJ-UHFFFAOYSA-N
• INCHI: 1S/C6H9FO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3
• Isomères SMILES: CCOC(=O)C(C(=O)C)F
• WGK Allemagne: 3
• Poids moléculaire: 148.13
• Beilstein: 3(4)1546
• Reaxy-Rn: 1759115
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1759115&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid esters 1,3-dicarbonyl compounds Alpha-haloketones Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - 1,3-dicarbonyl compound - Fatty acyl - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Alpha-haloketone - Carboxylic acid ester - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Organooxygen compound - Alkyl fluoride - Alkyl halide - Organohalogen compound - Organofluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
• 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: Moisture Sensitive
• Indice de réfraction: 1.41
• Point d'éclair (°F): 194 °F
• Point d'éclair (°C): 90 °C
• Point d'ébullition (°C): 85 °C/19 mmHg
• Poids moléculaire: 148.130 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 148.054 Da
• Monoisotopic Mass: 148.054 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 144.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1