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

• ChemBase ID: 290403
• Molecular Formular: C6H6BF2NO2
• Molecular Mass: 172.9251464
• Monoisotopic Mass: 173.04596528
• SMILES: Fc1c(F)c(B(O)O)cc(N)c1
• Canonical SMILES: Nc1cc(F)c(c(c1)B(O)O)F
• InChI: InChI=1S/C6H6BF2NO2/c8-5-2-3(10)1-4(6(5)9)7(11)12/h1-2,11-12H,10H2
• InChIKey: SYFBUWWMOYGQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150114-58-1
• PubChem SID: 180675934
• PubChem CID: 46739415

CALCULATED PROPERTIES

• Acid pKa: 8.076881
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1343768
• LogD (pH = 7.4): 1.0530326
• Log P: 1.1356
• Molar Refractivity: 35.7367 cm^3
• Polarizability: 14.214654 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%