(6-phenylpyridin-3-yl)boronic acid

• ChemBase ID: 71341
• Molecular Formular: C11H10BNO2
• Molecular Mass: 199.0136
• Monoisotopic Mass: 199.08045897
• SMILES: c1(B(O)O)cnc(cc1)c1ccccc1
• Canonical SMILES: OB(c1ccc(nc1)c1ccccc1)O
• InChI: InChI=1S/C11H10BNO2/c14-12(15)10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8,14-15H
• InChIKey: XSQUPVXOENTCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-phenylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-phenylpyridin-3-ylboronic acid
• Synonyms: 6-Phenylpyridine-3-boronic acid

Database IDs

• CAS Number: 155079-10-0
• MDL Number: MFCD03788243
• PubChem SID: 162036931
• PubChem CID: 2762710

CALCULATED PROPERTIES

• Acid pKa: 8.453265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4077857
• LogD (pH = 7.4): 2.374732
• Log P: 2.4114
• Molar Refractivity: 53.2108 cm^3
• Polarizability: 23.633831 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%