4,4,5,5-tetramethyl-2-(pentafluorophenyl)-1,3,2-dioxaborolane

• ChemBase ID: 301423
• Molecular Formular: C12H12BF5O2
• Molecular Mass: 294.025496
• Monoisotopic Mass: 294.08505112
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C12H12BF5O2/c1-11(2)12(3,4)20-13(19-11)5-6(14)8(16)10(18)9(17)7(5)15/h1-4H3
• InChIKey: FTJVUPKSBLYGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(pentafluorophenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(pentafluorophenyl)-1,3,2-dioxaborolane
• Synonyms: 2,3,4,5,6-Pentafluorophenylboronic acid pinacol ester; 2,3,4,5,6-Pentafluorobenzeneboronic acid pinacol ester

Database IDs

• CAS Number: 325142-81-2
• MDL Number: MFCD12405352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5979
• LogD (pH = 7.4): 4.5979
• Log P: 4.5979
• Molar Refractivity: 56.7951 cm^3
• Polarizability: 22.855923 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-36°C
• Boiling Point: 66°C/0.4mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%