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

• ChemBase ID: 289797
• Molecular Formular: C22H23BO2
• Molecular Mass: 330.22782
• Monoisotopic Mass: 330.17911038
• SMILES: CC1(C)C(C)(C)OB(c2ccccc2c2ccc3ccccc3c2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccccc1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23BO2/c1-21(2)22(3,4)25-23(24-21)20-12-8-7-11-19(20)18-14-13-16-9-5-6-10-17(16)15-18/h5-15H,1-4H3
• InChIKey: LIBLLUMMNMOCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1062555-59-2
• PubChem SID: 180675328
• PubChem CID: 58321129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.587
• LogD (pH = 7.4): 6.587
• Log P: 6.587
• Molar Refractivity: 97.2995 cm^3
• Polarizability: 42.69543 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%