trimethylsilyl 2,2-difluoro-2-(fluorosulfonyl)acetate

• ChemBase ID: 9736
• Molecular Formular: C5H9F3O4SSi
• Molecular Mass: 250.2682696
• Monoisotopic Mass: 249.99429096
• SMILES: O=C(C(S(=O)(=O)F)(F)F)O[Si](C)(C)C
• Canonical SMILES: O=C(C(S(=O)(=O)F)(F)F)O[Si](C)(C)C
• InChI: InChI=1S/C5H9F3O4SSi/c1-14(2,3)12-4(9)5(6,7)13(8,10)11/h1-3H3
• InChIKey: XHVSCKNABCCCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylsilyl 2,2-difluoro-2-(fluorosulfonyl)acetate
• IUPAC Traditional name: trimethylsilyl 2,2-difluoro-2-(fluorosulfonyl)acetate
• Synonyms: Trimethylsilyl 2-(fluorosulfonyl)difluoroacetate; Trimethylsilyl (fluorosulfonyl)difluoroacetate; Trimethylsilyl 2,2-difluoro-2-(fluorosulfonyl)acetate; Trimethylsilyl 2,2-difluoro-2-(fluorosulfonyl)acetate; Trimethylsilyl 2-(fluorosulphonyl)difluoroacetate; 三甲基硅烷基 2-(氟磺酰基)二氟乙酸酯

Database IDs

• CAS Number: 120801-75-4
• MDL Number: MFCD02093343
• PubChem SID: 160973043; 24877816
• PubChem CID: 2778022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1536
• LogD (pH = 7.4): 2.1536
• Log P: 2.1536
• Molar Refractivity: 39.105 cm^3
• Polarizability: 17.748545 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156 °C(lit.); 156°C
• Flash Point: 26 °C; 78.8 °F; none°C
• Density: 1.27; 1.27 g/mL at 25 °C(lit.); 1.270
• Refractive Index: n20/D 1.367(lit.)

Safety Information

• Storage Warning: FLAMMABLE, CORROSIVE; Flammable/Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2920 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: FSO2CF2CO2Si(CH3)3

DETAILS

Apollo Scientific Ltd - PC3914

Affords high yields of difluorocyclopropanes, even with deactivated alkenes such as acrylates

Sigma Aldrich - 531421

Packaging
25 g in poly bottle
Application

• Fluoroalkylation agent1Reactant for:
• Preparation of difluorocyclopropenes2
• Preparation of difluorocarbene reagents3