bis[(trifluoroacetyl)oxy]boranyl 2,2,2-trifluoroacetate

• ChemBase ID: 146131
• Molecular Formular: C6BF9O6
• Molecular Mass: 349.8572288
• Monoisotopic Mass: 349.9644221
• SMILES: B(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)OB(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
• InChI: InChI=1S/C6BF9O6/c8-4(9,10)1(17)20-7(21-2(18)5(11,12)13)22-3(19)6(14,15)16
• InChIKey: CWBHKBKGKCDGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(trifluoroacetyl)oxy]boranyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: bis[(trifluoroacetyl)oxy]boranyl 2,2,2-trifluoroacetate
• Synonyms: BTFA; Tris[trifluoroacetoxy]borane; Boron tris(trifluoroacetate) solution; 三(三氟乙酸)硼烷 溶液

Database IDs

• CAS Number: 350-70-9
• EC Number: 206-507-5
• MDL Number: MFCD00000415
• PubChem SID: 24851048; 162240330
• PubChem CID: 67693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2638
• LogD (pH = 7.4): 4.2638
• Log P: 4.2638
• Molar Refractivity: 38.1789 cm^3
• Polarizability: 16.650156 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.521 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1742
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-28.1-36/37/39-45
• RID/ADR: UN 1742 8/PG 2

Product Information

• Concentration: 1.0 M in trifluoroacetic acid
• Linear Formula: (CF3CO2)3B

DETAILS

Sigma Aldrich - 183393

Packaging
100 mL in Sure/Seal™
Application
Reactant for:
• Trifluoroacetylation of arenes1