(6-fluoro-4-methylpyridin-3-yl)boronic acid

• ChemBase ID: 64497
• Molecular Formular: C6H7BFNO2
• Molecular Mass: 154.9346832
• Monoisotopic Mass: 155.05538709
• SMILES: c1(B(O)O)c(cc(nc1)F)C
• Canonical SMILES: OB(c1cnc(cc1C)F)O
• InChI: InChI=1S/C6H7BFNO2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3,10-11H,1H3
• InChIKey: BAVHOAIWOSIBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoro-4-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-fluoro-4-methylpyridin-3-ylboronic acid
• Synonyms: 2-Fluoro-4-methyl-5-pyridineboronic acid; 2-Fluoro-4-methylpyridine-5-boronic acid; 3-Borono-6-fluoro-4-methylpyridine; 6-Fluoro-4-methylpyridine-3-boronic acid

Database IDs

• CAS Number: 1072944-18-3
• MDL Number: MFCD08741406
• PubChem SID: 162030236
• PubChem CID: 44118243

CALCULATED PROPERTIES

• Acid pKa: 8.510909
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3913789
• LogD (pH = 7.4): 1.3595663
• Log P: 1.3918
• Molar Refractivity: 34.7189 cm^3
• Polarizability: 14.140936 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%