[4-(2-aminophenoxy)phenyl]boronic acid hydrochloride

• ChemBase ID: 90112
• Molecular Formular: C12H13BClNO3
• Molecular Mass: 265.50052
• Monoisotopic Mass: 265.06770136
• SMILES: B(c1ccc(cc1)Oc1ccccc1N)(O)O.Cl
• Canonical SMILES: Nc1ccccc1Oc1ccc(cc1)B(O)O.Cl
• InChI: InChI=1S/C12H12BNO3.ClH/c14-11-3-1-2-4-12(11)17-10-7-5-9(6-8-10)13(15)16;/h1-8,15-16H,14H2;1H
• InChIKey: LVNXWQSPCZYCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-aminophenoxy)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 4-(2-aminophenoxy)phenylboronic acid hydrochloride
• Synonyms: (4-(2-Aminophenoxy)phenyl)boronic acid hydrochloride; 4-(2-Aminophenoxy)benzeneboronic acid hydrochloride

Database IDs

• CAS Number: 957063-10-4
• MDL Number: MFCD09878349
• PubChem SID: 162076967
• PubChem CID: 44119584

CALCULATED PROPERTIES

• Acid pKa: 8.829434
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2843025
• LogD (pH = 7.4): 2.269808
• Log P: 2.2856
• Molar Refractivity: 61.5447 cm^3
• Polarizability: 25.000044 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%