(2,6-difluoropyridin-3-yl)boronic acid

• ChemBase ID: 64496
• Molecular Formular: C5H4BF2NO2
• Molecular Mass: 158.8985664
• Monoisotopic Mass: 159.03031521
• SMILES: c1(c(nc(cc1)F)F)B(O)O
• Canonical SMILES: OB(c1ccc(nc1F)F)O
• InChI: InChI=1S/C5H4BF2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2,10-11H
• InChIKey: LCCZTROJRJFXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluoropyridin-3-yl)boronic acid
• IUPAC Traditional name: 2,6-difluoropyridin-3-ylboronic acid
• Synonyms: 3-Borono-2,6-difluoropyridine; 2,6-Difluoropyridine-3-boronic acid; 2,6-Difluoropyridine-3-boronic acid; 2,6-二氟吡啶-3-硼酸

Database IDs

• CAS Number: 1072952-27-2; 136466-94-9
• MDL Number: MFCD03788245
• PubChem SID: 162030235
• PubChem CID: 2762713

CALCULATED PROPERTIES

• Acid pKa: 7.903357
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.519597
• LogD (pH = 7.4): 1.4032437
• Log P: 1.5213
• Molar Refractivity: 30.9088 cm^3
• Polarizability: 12.254803 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 98%