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

• ChemBase ID: 296901
• Molecular Formular: C18H21BO2
• Molecular Mass: 280.16914
• Monoisotopic Mass: 280.16346031
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccccc1c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccccc1c1ccccc1
• InChI: InChI=1S/C18H21BO2/c1-17(2)18(3,4)21-19(20-17)16-13-9-8-12-15(16)14-10-6-5-7-11-14/h5-13H,1-4H3
• InChIKey: WCXWQEUBHZKNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(2-phenylphenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(2-phenylphenyl)-1,3,2-dioxaborolane
• Synonyms: Biphenyl-2-boronic acid pinacol ester; 联苯-2-硼酸频哪酯

Database IDs

• CAS Number: 914675-52-8
• MDL Number: MFCD14636459
• PubChem SID: 180682432
• PubChem CID: 59207619

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: 35.067825 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 76-79°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%