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

• ChemBase ID: 96938
• Molecular Formular: C5H4BClFNO2
• Molecular Mass: 175.3531632
• Monoisotopic Mass: 175.00076467
• SMILES: n1c(c(cc(c1)F)B(O)O)Cl
• Canonical SMILES: Fc1cnc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C5H4BClFNO2/c7-5-4(6(10)11)1-3(8)2-9-5/h1-2,10-11H
• InChIKey: DRMCJBKKTDFORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 913373-43-0
• MDL Number: MFCD03094988
• PubChem SID: 162083582
• PubChem CID: 24901774

CALCULATED PROPERTIES

• Acid pKa: 7.9139004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3544378
• LogD (pH = 7.4): 1.2405351
• Log P: 1.3561
• Molar Refractivity: 34.5291 cm^3
• Polarizability: 14.436199 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%