1-{4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl}ethan-1-one

• ChemBase ID: 300655
• Molecular Formular: C20H23BO3
• Molecular Mass: 322.20582
• Monoisotopic Mass: 322.174025
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)c1ccc(cc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(cc1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C20H23BO3/c1-14(22)15-6-8-16(9-7-15)17-10-12-18(13-11-17)21-23-19(2,3)20(4,5)24-21/h6-13H,1-5H3
• InChIKey: HWNFSCIHGJQRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl}ethanone
• Synonyms: 4-(4-Acetylphenyl)benzeneboronic acid pinacol ester; 4'-Acetylbiphenyl-4-boronic acid pinacol ester

Database IDs

• MDL Number: MFCD22415373

CALCULATED PROPERTIES

• Acid pKa: 16.067472
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8933
• LogD (pH = 7.4): 4.8933
• Log P: 4.8933
• Molar Refractivity: 91.2521 cm^3
• Polarizability: 38.745777 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%