Ethyl 2-chloro-4,4,4-trifluoroacetoacetate - ≥94% , CAS No.363-58-6

CAS: 363-58-6 Cat. No.: E136279 Molecular Weight: 218.56 Beilstein Registry Number: 1787023 EC Number: 670-525-3

GRADE & PURITY ≥94%

Synonyms

DTXSID60371884 | ethyl 2-chloro-4,4,4-trifluoro-3-oxobutanoate | ethyl 2-chloro-4,4,4-trifluoro-3-oxobuta-noate | SY061817 | 2-chloro-2-ethyl-4,4,4-trifluoro-3-oxo-butanoate | Ethyl 2-chloro-4,4,4-trifluoro-3-oxobutanoate, AldrichCPR | EN300-73576 | Ethyl

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

DTXSID60371884 | ethyl 2-chloro-4, 4, 4-trifluoro-3-oxobutanoate | ethyl 2-chloro-4, 4, 4-trifluoro-3-oxobuta-noate | SY061817 | 2-chloro-2-ethyl-4, 4, 4-trifluoro-3-oxo-butanoate | Ethyl 2-chloro-4, 4, 4-trifluoro-3-oxobutanoate, AldrichCPR | EN300-73576 | Ethyl

Specifications & Purity

≥94%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥94%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C(=O)C(F)(F)F)Cl
• IUPAC Name: ethyl 2-chloro-4,4,4-trifluoro-3-oxobutanoate
• InChIKey: YVWUNJVPOCYLIM-UHFFFAOYSA-N
• INCHI: 1S/C6H6ClF3O3/c1-2-13-5(12)3(7)4(11)6(8,9)10/h3H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C(C(=O)C(F)(F)F)Cl
• Molecular Weight: 218.56
• Beilstein: 1787023
• Reaxy-Rn: 1787023
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1787023&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-halocarboxylic acid derivatives Alpha-chloroketones Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Alkyl chlorides
• 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 - Alpha-chloroketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Carbonyl group - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organooxygen compound - Alkyl chloride - Hydrocarbon derivative - 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 218.560 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 217.996 Da
• Monoisotopic Mass: 217.996 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 214.000
• 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