[6-(4-fluorophenyl)pyridin-3-yl]boronic acid

• ChemBase ID: 296426
• Molecular Formular: C11H9BFNO2
• Molecular Mass: 217.0040632
• Monoisotopic Mass: 217.07103715
• SMILES: B(c1ccc(nc1)c1ccc(cc1)F)(O)O
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cn1)B(O)O
• InChI: InChI=1S/C11H9BFNO2/c13-10-4-1-8(2-5-10)11-6-3-9(7-14-11)12(15)16/h1-7,15-16H
• InChIKey: COZZGWRIBKHUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(4-fluorophenyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(4-fluorophenyl)pyridin-3-ylboronic acid
• Synonyms: 6-(4-Fluorophenyl)pyridine-3-boronic acid; 6-(4-氟苯基)吡啶-3-硼酸

Database IDs

• CAS Number: 1072944-20-7
• MDL Number: MFCD09037487
• PubChem SID: 180681957
• PubChem CID: 44755182

CALCULATED PROPERTIES

• Acid pKa: 8.457405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5468855
• LogD (pH = 7.4): 2.5145595
• Log P: 2.5509
• Molar Refractivity: 53.4272 cm^3
• Polarizability: 23.231628 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 100°C dec.

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%