tris(2,2,2-trifluoroethyl) borate

• ChemBase ID: 99260
• Molecular Formular: C6H6BF9O3
• Molecular Mass: 307.9066688
• Monoisotopic Mass: 308.02662843
• SMILES: O(CC(F)(F)F)B(OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: FC(COB(OCC(F)(F)F)OCC(F)(F)F)(F)F
• InChI: InChI=1S/C6H6BF9O3/c8-4(9,10)1-17-7(18-2-5(11,12)13)19-3-6(14,15)16/h1-3H2
• InChIKey: DIEXQJFSUBBIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2,2,2-trifluoroethyl) borate
• IUPAC Traditional name: tris(2,2,2-trifluoroethyl) borate
• Synonyms: Tris(2,2,2-trifluoroethoxy)borane; Tris(2,2,2-trifluoroethyl) borate 97+%

Database IDs

• CAS Number: 659-18-7
• MDL Number: MFCD00093768
• PubChem SID: 162085544
• PubChem CID: 3599767

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6001
• LogD (pH = 7.4): 4.6001
• Log P: 4.6001
• Molar Refractivity: 37.491 cm^3
• Polarizability: 15.708464 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77°C/200mm
• Refractive Index: 1.2975

Safety Information

• Storage Warning: Flammable/Irritant