(3-amino-4-chlorophenyl)boronic acid

• ChemBase ID: 813292
• Molecular Formular: C6H7BClNO2
• Molecular Mass: 171.38928
• Monoisotopic Mass: 171.02583655
• SMILES: B(O)(O)c1cc(c(cc1)Cl)N
• Canonical SMILES: OB(c1ccc(c(c1)N)Cl)O
• InChI: InChI=1S/C6H7BClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H,9H2
• InChIKey: CSGAGFPHVVBHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-4-chlorophenyl)boronic acid
• IUPAC Traditional name: 3-amino-4-chlorophenylboronic acid
• Synonyms: 3-AMINO-4-CHLOROPHENYLBORONIC ACID

Database IDs

• CAS Number: 850568-45-5

CALCULATED PROPERTIES

• Acid pKa: 8.758112
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3742974
• LogD (pH = 7.4): 1.356064
• Log P: 1.3746
• Molar Refractivity: 40.1087 cm^3
• Polarizability: 16.581232 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%