2,2,2-trifluoroethyl 2,2,2-trifluoroacetate

• ChemBase ID: 8223
• Molecular Formular: C4H2F6O2
• Molecular Mass: 196.0478992
• Monoisotopic Mass: 195.99589862
• SMILES: FC(F)(F)C(=O)OCC(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C4H2F6O2/c5-3(6,7)1-12-2(11)4(8,9)10/h1H2
• InChIKey: ZKUJOCJJXCPCFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 2,2,2-trifluoroacetate
• Synonyms: Trifluoroacetic acid trifluoroethyl ester; 2,2,2-Trifluoroethyl 2,2,2-trifluoroethanoate; 2,2,2-Trifluoroethyl trifluoroacetate 98%; 2,2,2-Trifluoroethyl trifluoroacetate; 2,2,2-Trifluoroethyl trifluoroacetate; 2,2,2-三氟乙基 三氟乙酯; 2,2,2-三氟乙基三氟乙酯

Database IDs

• CAS Number: 407-38-5
• EC Number: 206-985-5
• MDL Number: MFCD00000418
• Beilstein Number: 1783427
• PubChem SID: 24857558; 160971530
• PubChem CID: 67888

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0099733
• LogD (pH = 7.4): 2.0099733
• Log P: 2.0099733
• Molar Refractivity: 23.8731 cm^3
• Polarizability: 9.062806 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -65.5°C; -65°C
• Boiling Point: 54-55°C; 55 °C(lit.); 55°C
• Flash Point: 0 °C; 0°C; 0°C(32°F); 32 °F
• Density: 1.464; 1.464 g/mL at 25 °C(lit.)
• Refractive Index: 1.277; 1.2770; n20/D 1.277(lit.)
• Vapor Pressure: 3.34 psi ( 20 °C)

Safety Information

• Storage Warning: FLAMMABLE, CORROSIVE; Highly Flammable/Corrosive
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924; UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-34
• Safety Statements: 16-26-27-36/37/39-45; 9-16-20-23-26-33-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314; H225-H314-H318
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2924 3/PG 2

Product Information

• Purity: 98%; 99%
• Linear Formula: CF3CO2CH2CF3

DETAILS

Apollo Scientific Ltd - PC7378

Useful acylating agent: JOC., 55, 1959 (1990)

Sigma Aldrich - 292095

Packaging
25 g in ampule

REFERENCES

• In the conversion of ketones to diazo ketones, was found to be superior to other acylating agents for activation of the ketone enolates to diazo transfer by sulfonyl azides: J. Org. Chem., 55, 1959 (1990).