(5-fluoropyridin-3-yl)boronic acid

• ChemBase ID: 96944
• Molecular Formular: C5H5BFNO2
• Molecular Mass: 140.9081032
• Monoisotopic Mass: 141.03973703
• SMILES: n1cc(cc(c1)F)B(O)O
• Canonical SMILES: OB(c1cncc(c1)F)O
• InChI: InChI=1S/C5H5BFNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3,9-10H
• InChIKey: FVEDGBRHTGXPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoropyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-fluoropyridin-3-ylboronic acid
• Synonyms: (5-fluoropyridin-3-yl)boranediol; 3-Borono-5-fluoropyridine; 5-Fluoropyridine-3-boronic acid 98%; 5-Fluoropyridine-3-boronic acid; 5-Fluoropyridine-3-boronic acid; 5-氟吡啶-3-硼酸

Database IDs

• CAS Number: 872041-86-6
• MDL Number: MFCD07368243
• PubChem SID: 162083588
• PubChem CID: 44717403

CALCULATED PROPERTIES

• Acid pKa: 8.222784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46654955
• LogD (pH = 7.4): 0.40685377
• Log P: 0.4674
• Molar Refractivity: 28.663 cm^3
• Polarizability: 12.397835 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-236°C; 233-236°C
• Hydrophobicity(logP): 0.325

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%; 98%