(2-chloro-4-fluoropyridin-3-yl)boronic acid

• ChemBase ID: 815174
• Molecular Formular: C5H4BClFNO2
• Molecular Mass: 175.3531632
• Monoisotopic Mass: 175.00076467
• SMILES: B(O)(O)c1c(nccc1F)Cl
• Canonical SMILES: OB(c1c(F)ccnc1Cl)O
• InChI: InChI=1S/C5H4BClFNO2/c7-5-4(6(10)11)3(8)1-2-9-5/h1-2,10-11H
• InChIKey: LXUDFEOAGBMKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-fluoropyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-chloro-4-fluoropyridin-3-ylboronic acid
• Synonyms: 2-chloro-4-fluoropyridin-3-ylboronic acid

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 7.5625877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3523748
• LogD (pH = 7.4): 1.1291575
• Log P: 1.3561
• Molar Refractivity: 34.5291 cm^3
• Polarizability: 14.442033 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%