2,2,2-Trifluoroethyl Trifluoroacetate - ≥96%(GC) , CAS No.407-38-5

CAS: 407-38-5 Cat. No.: T161563 Peso molecular: 196.05 Beilstein Registry Number: 2(4)464 Número EC: 206-985-5 PubChem CID: 67888

GRADE & PURITY ≥96%(GC)

Synonyms

SY048815 | 2,2,2-Trifluoroethyl trifluoroacetate, >=98% | ACETIC ACID, 2,2,2-TRIFLUORO-, 2,2,2-TRIFLUOROETHYL ESTER | CF3CO2CH2CF3 | CF3C(O)OCH2CF3 | Trifluoroacetic acid trifluoroethyl ester | D92502 | T1697 | EN300-256600 | FT-0609042 | UNII-Z64US2QA96

Storage

Room temperature

Shipped In

Normal

Descripción general

The molecular structure of 2,2,2-trifluoroethyl trifluoroacetate has been determined in the gas-phase from electron-diffraction data supplemented by ab initio (MP2) and DFT calculations. Hydrogenation of 2,2,2-trifluoroethyl trifluoroacetate catalyzed by anionic tris-phosphine ruthenium hydride complex has been reported.
2,2,2-Trifluoroethyl trifluoroacetate has been used in the preparation of dimethyl (3,3,3-trifluoro-2,2-dihydroxypropyl)phosphonate.

Specifications

Sinónimos

SY048815 | 2, 2, 2-Trifluoroethyl trifluoroacetate, >=98% | ACETIC ACID, 2, 2, 2-TRIFLUORO-, 2, 2, 2-TRIFLUOROETHYL ESTER | CF3CO2CH2CF3 | CF3C(O)OCH2CF3 | Trifluoroacetic acid trifluoroethyl ester | D92502 | T1697 | EN300-256600 | FT-0609042 | UNII-Z64US2QA96

Especificaciones y pureza

≥96%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%(GC)

Nombres e identificadores

• Pubchem Sid: 504754216
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754216
• Sonrisas canónicas: C(C(F)(F)F)OC(=O)C(F)(F)F
• IUPAC Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroacetate
• InChIKey: ZKUJOCJJXCPCFS-UHFFFAOYSA-N
• INCHI: 1S/C4H2F6O2/c5-3(6,7)1-12-2(11)4(8,9)10/h1H2
• Isómeros SMILES: C(C(F)(F)F)OC(=O)C(F)(F)F
• WGK Alemania: 3
• PubChem CID: 67888
• Peso molecular: 196.05
• Beilstein: 2(4)464
• Reaxy-Rn: 1783427

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acid derivatives
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha 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
• Índice de refracción: 1.277(lit.)
• Punto de inflamación (°F): 32 °F
• Punto de inflamación (°C): 0°C(lit.)
• Punto de ebullición (°C): 55 °C(lit.)
• Punto de fusión (°C): -67℃~-65℃
• Peso molecular: 196.050 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 195.996 Da
• Monoisotopic Mass: 195.996 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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