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

CAS: 363-58-6 Cat. No.: E136279 Peso molecular: 218.56 Beilstein Registry Number: 1787023 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥94%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥94%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: CCOC(=O)C(C(=O)C(F)(F)F)Cl
• Peso molecular: 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
    • Clase Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive
• Peso molecular: 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