Ethyl 4,4-difluoroacetoacetate - ≥95% , CAS No.352-24-9

CAS: 352-24-9 Cat. No.: E598523 Molecular Weight: 166.12 EC Number: 206-519-0

GRADE & PURITY ≥95%

Synonyms

AM803758 | FD2057 | MFCD00039277 | AKOS000305790 | 4,4-Difluoro-3-oxobutanoic acid ethyl ester | 4,4-difluoro-3-oxo-butanoic acid ethyl ester | FT-0601864 | ethyl 4,4-difluoro(acetoacetate) | E1018 | J-520947 | ethyl 4,4-difluoro-3-oxobutanoate | ethyl 4,

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AM803758 | FD2057 | MFCD00039277 | AKOS000305790 | 4, 4-Difluoro-3-oxobutanoic acid ethyl ester | 4, 4-difluoro-3-oxo-butanoic acid ethyl ester | FT-0601864 | ethyl 4, 4-difluoro(acetoacetate) | E1018 | J-520947 | ethyl 4, 4-difluoro-3-oxobutanoate | ethyl 4,

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC(=O)C(F)F
• IUPAC Name: ethyl 4,4-difluoro-3-oxobutanoate
• InChIKey: CBDPWKVOPADMJC-UHFFFAOYSA-N
• INCHI: 1S/C6H8F2O3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3
• Isomeric SMILES: CCOC(=O)CC(=O)C(F)F
• WGK Germany: 3
• Molecular Weight: 166.12
• Reaxy-Rn: 1101515
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1101515&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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 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 - Fatty acyl - 1,3-dicarbonyl compound - Alpha-haloketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - 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

Chemical and Physical Properties

• Refractive Index: 1.4
• Flash Point(°F): 154.4 °F
• Flash Point(°C): 68°C
• Boil Point(°C): 160°C
• Melt Point(°C): -46°C
• Molecular Weight: 166.120 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 166.044 Da
• Monoisotopic Mass: 166.044 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 156.000
• 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