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

CAS: 407-38-5 Cat. No.: T161563 Molecular Weight: 196.05 Beilstein Registry Number: 2(4)464 EC Number: 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

Overview

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

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

Specifications & Purity

≥96%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 504754216
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754216
• Canonical Smiles: 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
• Isomeric SMILES: C(C(F)(F)F)OC(=O)C(F)(F)F
• WGK Germany: 3
• PubChem CID: 67888
• Molecular Weight: 196.05
• Beilstein: 2(4)464
• Reaxy-Rn: 1783427

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: moisture sensitive
• Refractive Index: 1.277(lit.)
• Flash Point(°F): 32 °F
• Flash Point(°C): 0°C(lit.)
• Boil Point(°C): 55 °C(lit.)
• Melt Point(°C): -67℃~-65℃
• Molecular Weight: 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