(6-chloro-5-fluoropyridin-3-yl)boronic acid

• ChemBase ID: 96939
• Molecular Formular: C5H4BClFNO2
• Molecular Mass: 175.3531632
• Monoisotopic Mass: 175.00076467
• SMILES: n1c(c(cc(c1)B(O)O)F)Cl
• Canonical SMILES: OB(c1cnc(c(c1)F)Cl)O
• InChI: InChI=1S/C5H4BClFNO2/c7-5-4(8)1-3(2-9-5)6(10)11/h1-2,10-11H
• InChIKey: NWEKVQKALFWZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-5-fluoropyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-chloro-5-fluoropyridin-3-ylboronic acid
• Synonyms: 2-Chloro-3-fluoropyridine-5-boronic acid

Database IDs

• CAS Number: 1072946-66-7
• MDL Number: MFCD04112500
• PubChem SID: 162083583
• PubChem CID: 24901773

CALCULATED PROPERTIES

• Acid pKa: 8.269332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.355366
• LogD (pH = 7.4): 1.3013377
• Log P: 1.3561
• Molar Refractivity: 34.5291 cm^3
• Polarizability: 14.459361 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%