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

• ChemBase ID: 815324
• Molecular Formular: C15H23BO2
• Molecular Mass: 246.15292
• Monoisotopic Mass: 246.17911038
• SMILES: O1B(OC(C1(C)C)(C)C)c1c(cccc1)C(C)C
• Canonical SMILES: CC(c1ccccc1B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C15H23BO2/c1-11(2)12-9-7-8-10-13(12)16-17-14(3,4)15(5,6)18-16/h7-11H,1-6H3
• InChIKey: HKCNIDDNQNFPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[2-(propan-2-yl)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2-isopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(2-isopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 852110-33-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0944
• LogD (pH = 7.4): 5.0944
• Log P: 5.0944
• Molar Refractivity: 69.9039 cm^3
• Polarizability: 29.471676 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%