(2-bromo-5-fluoropyridin-4-yl)boronic acid

• ChemBase ID: 99383
• Molecular Formular: C5H4BBrFNO2
• Molecular Mass: 219.8041632
• Monoisotopic Mass: 218.95024899
• SMILES: n1c(cc(c(c1)F)B(O)O)Br
• Canonical SMILES: Brc1ncc(c(c1)B(O)O)F
• InChI: InChI=1S/C5H4BBrFNO2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2,10-11H
• InChIKey: AXQCYFLMAUPOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-5-fluoropyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-bromo-5-fluoropyridin-4-ylboronic acid
• Synonyms: 2-Bromo-5-fluoropyridine-4-boronic acid

Database IDs

• CAS Number: 1072951-43-9
• MDL Number: MFCD04973353
• PubChem SID: 162085651
• PubChem CID: 44631046

CALCULATED PROPERTIES

• Acid pKa: 7.923046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6550723
• LogD (pH = 7.4): 1.5432602
• Log P: 1.6567
• Molar Refractivity: 37.128 cm^3
• Polarizability: 15.536894 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%