(5-fluoropyridin-2-yl)boronic acid

• ChemBase ID: 94209
• Molecular Formular: C5H5BFNO2
• Molecular Mass: 140.9081032
• Monoisotopic Mass: 141.03973703
• SMILES: n1c(ccc(c1)F)B(O)O
• Canonical SMILES: Fc1ccc(nc1)B(O)O
• InChI: InChI=1S/C5H5BFNO2/c7-4-1-2-5(6(9)10)8-3-4/h1-3,9-10H
• InChIKey: KMLSWNVKDXKWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoropyridin-2-yl)boronic acid
• IUPAC Traditional name: 5-fluoropyridin-2-ylboronic acid
• Synonyms: 2-Borono-5-fluoropyridine; 5-Fluoropyridine-2-boronic acid

Database IDs

• CAS Number: 946002-10-4
• MDL Number: MFCD08705712
• PubChem SID: 162080864
• PubChem CID: 22832110

CALCULATED PROPERTIES

• Acid pKa: 8.060249
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1648123
• LogD (pH = 7.4): 1.0805169
• Log P: 1.166
• Molar Refractivity: 28.9765 cm^3
• Polarizability: 12.401243 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Store under Argon/Store at -20°C

Product Information

• Purity: 98%