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

• ChemBase ID: 77577
• Molecular Formular: C18H21BO2
• Molecular Mass: 280.16914
• Monoisotopic Mass: 280.16346031
• SMILES: B1(c2ccc(cc2)c2ccccc2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C18H21BO2/c1-17(2)18(3,4)21-19(20-17)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13H,1-4H3
• InChIKey: REDKQKNJWVIPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)diphenyl; Biphenyl-4-boronic acid, pinacol ester; Biphenyl-4-boronic acid pinacol ester; 4-BIPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 144432-80-4
• MDL Number: MFCD07368291
• PubChem SID: 162042449
• PubChem CID: 11989651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5848
• LogD (pH = 7.4): 5.5848
• Log P: 5.5848
• Molar Refractivity: 80.8493 cm^3
• Polarizability: 35.065853 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%; 98%