(5-amino-2,4-dichlorophenyl)boronic acid

• ChemBase ID: 290745
• Molecular Formular: C6H6BCl2NO2
• Molecular Mass: 205.83434
• Monoisotopic Mass: 204.9868642
• SMILES: Clc1c(N)cc(B(O)O)c(Cl)c1
• Canonical SMILES: OB(c1cc(N)c(cc1Cl)Cl)O
• InChI: InChI=1S/C6H6BCl2NO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2,11-12H,10H2
• InChIKey: PBNYZHWDFGLNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-2,4-dichlorophenyl)boronic acid
• IUPAC Traditional name: 5-amino-2,4-dichlorophenylboronic acid
• Synonyms: (5-Amino-2,4-dichlorophenyl)boronic acid

Database IDs

• CAS Number: 948592-69-6
• PubChem SID: 180676276
• PubChem CID: 53216505

CALCULATED PROPERTIES

• Acid pKa: 8.402635
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8920392
• LogD (pH = 7.4): 1.8516544
• Log P: 1.8926
• Molar Refractivity: 44.9135 cm^3
• Polarizability: 18.52343 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%