trimethylsilyl 2,2,2-trifluoroacetate

• ChemBase ID: 9737
• Molecular Formular: C5H9F3O2Si
• Molecular Mass: 186.2044696
• Monoisotopic Mass: 186.03239072
• SMILES: FC(F)(F)C(=O)O[Si](C)(C)C
• Canonical SMILES: O=C(C(F)(F)F)O[Si](C)(C)C
• InChI: InChI=1S/C5H9F3O2Si/c1-11(2,3)10-4(9)5(6,7)8/h1-3H3
• InChIKey: VIYXXANHGYSBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylsilyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: trimethylsilyl 2,2,2-trifluoroacetate
• Synonyms: Trifluoroacetic acid trimethylsilyl ester; Trimethylsilyl trifluoroacetate; Trimethylsilyl trifluoroacetate; Trimethylsilyl trifluoroacetate 96%; 三氟乙酸三甲基硅酯; 三甲硅烷基三氟乙酸酯

Database IDs

• CAS Number: 400-53-3
• EC Number: 206-923-7
• MDL Number: MFCD00000413
• Beilstein Number: 1773314
• PubChem SID: 160973044; 24889542
• PubChem CID: 67863

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4329
• LogD (pH = 7.4): 2.4329
• Log P: 2.4329
• Molar Refractivity: 30.0666 cm^3
• Polarizability: 13.338215 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90 °C(lit.); 88-90°C
• Flash Point: 0°C; 13 °C; 55.4 °F
• Density: 1.078; 1.078 g/mL at 25 °C(lit.)
• Refractive Index: 1.338; 1.3380; n20/D 1.336; n20/D 1.336(lit.)
• Vapor Density: >1 (vs air)

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-34-37
• Safety Statements: 16-26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2

Product Information

• Purity: ≥97.0% (T); 95%; 97%
• Linear Formula: CF3CO2Si(CH3)3

DETAILS

Apollo Scientific Ltd - PC8977

Reagent for ring opening of cyclopropyl ketones, M. Demuth et al, Helv. Chem. Acta., 64,2759, 1981

Sigma Aldrich - 91733

Other Notes
For the ring opening of cyclopropyl ketones1; XeF2-mediated trifluoromethylation of aromatic compounds2
Packaging
25 mL in glass bottle