(3,5-diphenylphenyl)boronic acid

• ChemBase ID: 296506
• Molecular Formular: C18H15BO2
• Molecular Mass: 274.1215
• Monoisotopic Mass: 274.11651012
• SMILES: B(c1cc(cc(c1)c1ccccc1)c1ccccc1)(O)O
• Canonical SMILES: OB(c1cc(cc(c1)c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C18H15BO2/c20-19(21)18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13,20-21H
• InChIKey: MRBZYVMZUBUDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-diphenylphenyl)boronic acid
• IUPAC Traditional name: 3,5-diphenylphenylboronic acid
• Synonyms: 3,5-Diphenylbenzeneboronic acid; (3,5-Diphenylphenyl)boronic acid; 1,1':3',1''-Terphenyl-5'-boronic acid; (3,5-Diphenylphenyl)boronic acid; 1,1':3',1''-三联苯-5'-硼酸

Database IDs

• CAS Number: 128388-54-5
• MDL Number: MFCD09953491
• PubChem SID: 180682037
• PubChem CID: 14739363

CALCULATED PROPERTIES

• Acid pKa: 8.668645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.008307
• LogD (pH = 7.4): 4.985934
• Log P: 5.0086
• Molar Refractivity: 80.8759 cm^3
• Polarizability: 35.684788 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 292-296°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%