(3-amino-4,5-difluorophenyl)boronic acid

• ChemBase ID: 813291
• Molecular Formular: C6H6BF2NO2
• Molecular Mass: 172.9251464
• Monoisotopic Mass: 173.04596528
• SMILES: B(O)(O)c1cc(c(c(c1)F)F)N
• Canonical SMILES: OB(c1cc(N)c(c(c1)F)F)O
• InChI: InChI=1S/C6H6BF2NO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2,11-12H,10H2
• InChIKey: KPRHAVKMMVFSJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-4,5-difluorophenyl)boronic acid
• IUPAC Traditional name: 3-amino-4,5-difluorophenylboronic acid
• Synonyms: 3-AMINO-4,5-DIFLUOROPHENYLBORONIC ACID

Database IDs

• CAS Number: 1072952-10-3

CALCULATED PROPERTIES

• Acid pKa: 8.664837
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1353011
• LogD (pH = 7.4): 1.1127391
• Log P: 1.1356
• Molar Refractivity: 35.7367 cm^3
• Polarizability: 14.213425 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%