(2,6-difluoropyridin-4-yl)boronic acid

• ChemBase ID: 99406
• Molecular Formular: C5H4BF2NO2
• Molecular Mass: 158.8985664
• Monoisotopic Mass: 159.03031521
• SMILES: n1c(cc(cc1F)B(O)O)F
• Canonical SMILES: OB(c1cc(F)nc(c1)F)O
• InChI: InChI=1S/C5H4BF2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2,10-11H
• InChIKey: KMEJCVYIVUQTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluoropyridin-4-yl)boronic acid
• IUPAC Traditional name: 2,6-difluoropyridin-4-ylboronic acid
• Synonyms: 2,6-Difluoropyridine-4-boronic acid

Database IDs

• CAS Number: 401816-16-8
• MDL Number: MFCD04114289
• PubChem SID: 162085674
• PubChem CID: 2762747

CALCULATED PROPERTIES

• Acid pKa: 8.236723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5205088
• LogD (pH = 7.4): 1.462544
• Log P: 1.5213
• Molar Refractivity: 30.9088 cm^3
• Polarizability: 12.254472 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%