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

• ChemBase ID: 812404
• Molecular Formular: C12H14BF3O2
• Molecular Mass: 258.0445696
• Monoisotopic Mass: 258.10389475
• SMILES: CC1(C)OB(OC1(C)C)c1cc(c(c(c1)F)F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C12H14BF3O2/c1-11(2)12(3,4)18-13(17-11)7-5-8(14)10(16)9(15)6-7/h5-6H,1-4H3
• InChIKey: VFCTUUBAONBDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(3,4,5-trifluorophenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(3,4,5-trifluorophenyl)-1,3,2-dioxaborolane
• Synonyms: 3,4,5-TRIFLUOROPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 827614-70-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3189
• LogD (pH = 7.4): 4.3189
• Log P: 4.3189
• Molar Refractivity: 56.3623 cm^3
• Polarizability: 23.143372 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%