Ethyl 3,3,3-trifluoropyruvate - ≥98% , CAS No.13081-18-0

CAS: 13081-18-0 Cat. No.: E101007 Formule: C₅H₅F₃O₃ Poids moléculaire: 170.09 Beilstein Registry Number: 2087390 Numéro CE: 603-440-7

GRADE & PURITY ≥98%

Synonyms

ethyl 3,3,3-tris(fluoranyl)-2-oxidanylidene-propanoate | AM61327 | Ethyl 3,3,3 trifluoropyruvate | ethyl trifluorpyruvate | FT-0626249 | Propanoic acid, 3,3,3-trifluoro-2-oxo-, ethyl ester | J-521357 | J-005881 | A806153 | ethyltrifluoropyruvate | ethyl-t

Storage

Room temperature,Argon charged

Shipped In

Normal

Vue d’ensemble

It is a trifluoromethylated compound. Enantioselective Friedel-Crafts alkylation of simple phenols and indoles with ethyl 3,3,3-trifluoropyruvate under different reaction conditions have been reported.
It may be used in the preparation of N-heteroaryl(trifluoromethyl)hydroxyalkanoic acid esters.

Specifications

Synonymes

ethyl 3,3,3-tris(fluoranyl)-2-oxidanylidene-propanoate | AM61327 | Ethyl 3,3,3 trifluoropyruvate | ethyl trifluorpyruvate | FT-0626249 | Propanoic acid, 3,3,3-trifluoro-2-oxo-, ethyl ester | J-521357 | J-005881 | A806153 | ethyltrifluoropyruvate | ethyl-t

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 508811484
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508811484
• Sourires canoniques: CCOC(=O)C(=O)C(F)(F)F
• IUPAC Name: ethyl 3,3,3-trifluoro-2-oxopropanoate
• InChIKey: KJHQVUNUOIEYSV-UHFFFAOYSA-N
• INCHI: 1S/C5H5F3O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3
• Isomères SMILES: CCOC(=O)C(=O)C(F)(F)F
• WGK Allemagne: 3
• Numéro ONU: 3272
• Poids moléculaire: 170.09
• Beilstein: 2087390
• Reaxy-Rn: 2087388
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2087388&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Keto acids and derivatives
• Subclass: Alpha-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-keto acids and derivatives
• Alternative Parents: Alpha-haloketones Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-keto acid - Alpha-haloketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
• 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: 1.341
• Point d'éclair (°F): 87.8 °F
• Point d'éclair (°C): 27℃
• Point d'ébullition (°C): 98 °C
• Poids moléculaire: 170.090 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 170.019 Da
• Monoisotopic Mass: 170.019 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 172.000
• 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