4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

• ChemBase ID: 811311
• Molecular Formular: C13H16BF3O2
• Molecular Mass: 272.0711496
• Monoisotopic Mass: 272.11954481
• SMILES: CC1(C)OB(OC1(C)C)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H16BF3O2/c1-11(2)12(3,4)19-14(18-11)10-7-5-6-9(8-10)13(15,16)17/h5-8H,1-4H3
• InChIKey: GJNOCGLTCQPYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
• Synonyms: 3-TRIFLUOROMETHYLPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 325142-82-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7832
• LogD (pH = 7.4): 4.7832
• Log P: 4.7832
• Molar Refractivity: 61.6868 cm^3
• Polarizability: 25.04902 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%