(2-amino-3,5-difluorophenyl)boronic acid

• ChemBase ID: 813294
• Molecular Formular: C6H6BF2NO2
• Molecular Mass: 172.9251464
• Monoisotopic Mass: 173.04596528
• SMILES: B(O)(O)c1c(c(cc(c1)F)F)N
• Canonical SMILES: Fc1cc(F)c(c(c1)B(O)O)N
• InChI: InChI=1S/C6H6BF2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,11-12H,10H2
• InChIKey: UCYXMGAVMYFHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-3,5-difluorophenyl)boronic acid
• IUPAC Traditional name: 2-amino-3,5-difluorophenylboronic acid
• Synonyms: 2-AMINO-3,5-DIFLUOROPHENYLBORONIC ACID

Database IDs

• CAS Number: 1072952-15-8

CALCULATED PROPERTIES

• Acid pKa: 8.498283
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1351591
• LogD (pH = 7.4): 1.1024504
• Log P: 1.1356
• Molar Refractivity: 35.7367 cm^3
• Polarizability: 14.216749 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%