trifluoromethanesulfonyl 2,2,2-trifluoroacetate

• ChemBase ID: 12152
• Molecular Formular: C3F6O4S
• Molecular Mass: 246.0851192
• Monoisotopic Mass: 245.9421488
• SMILES: O=C(OS(=O)(=O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C3F6O4S/c4-2(5,6)1(10)13-14(11,12)3(7,8)9
• InChIKey: FWJGTOABGBFQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoromethanesulfonyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: trifluoromethanesulfonyl 2,2,2-trifluoroacetate
• Synonyms: Trifluoroacetic trifluoromethanesulfonic anhydride; Trifluoroacetyl triflate; Trifluoroacetic acid, anhydride with trifluoromethanesulfonic acid; Trifluoroacetyl trifluoromethanesulfonate; Trifluoroacetyl trifluoromethanesulphonate 97%; 三氟乙酰三氟甲磺酸酐; 三氟乙酰基三氟甲磺酸酯; 三氟乙酰基三氟甲磺酸酐

Database IDs

• CAS Number: 68602-57-3
• MDL Number: MFCD00011638
• PubChem SID: 160975459; 24858683
• PubChem CID: 2735150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4232585
• LogD (pH = 7.4): 2.4232585
• Log P: 2.4232585
• Molar Refractivity: 27.1436 cm^3
• Polarizability: 11.732111 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-63 °C(lit.); 62-63°C
• Vapor Pressure: 400 mmHg ( 21.1 °C)

Safety Information

• Storage Warning: Corrosive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 1
• Risk Statements: 25-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• RID/ADR: UN 3265 8/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%; 97%
• Grade: technical grade
• Linear Formula: CF3SO3COCF3

DETAILS

Sigma Aldrich - 308684

Packaging
1, 5 g in ampule
Application
Powerful trifluoroacetylating agent.1