tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate

• ChemBase ID: 96864
• Molecular Formular: C9H3BF18O3
• Molecular Mass: 511.9005776
• Monoisotopic Mass: 511.98878232
• SMILES: B(OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)OB(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H3BF18O3/c11-4(12,13)1(5(14,15)16)29-10(30-2(6(17,18)19)7(20,21)22)31-3(8(23,24)25)9(26,27)28/h1-3H
• InChIKey: GCMBIWYUVPAPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate
• IUPAC Traditional name: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate
• Synonyms: Boric acid tris(2H-hexafluoroisopropyl) ester; Tris(2H-hexafluoroisopropyl) borate 95%

Database IDs

• CAS Number: 6919-80-8
• MDL Number: MFCD00191615
• PubChem SID: 162083508
• PubChem CID: 2736203

CALCULATED PROPERTIES

• Acid pKa: 12.724538
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.7369
• LogD (pH = 7.4): 7.736898
• Log P: 7.7369
• Molar Refractivity: 52.8519 cm^3
• Polarizability: 21.874813 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant