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

• ChemBase ID: 810229
• Molecular Formular: C19H21BO3
• Molecular Mass: 308.17924
• Monoisotopic Mass: 308.15837493
• SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H21BO3/c1-18(2)19(3,4)23-20(22-18)16-12-10-15(11-13-16)17(21)14-8-6-5-7-9-14/h5-13H,1-4H3
• InChIKey: AKQXNDKEDAWVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 269410-03-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1218
• LogD (pH = 7.4): 5.1218
• Log P: 5.1218
• Molar Refractivity: 86.2886 cm^3
• Polarizability: 35.668396 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%