(4-aminophenyl)boronic acid

• ChemBase ID: 74825
• Molecular Formular: C6H8BNO2
• Molecular Mass: 136.94422
• Monoisotopic Mass: 137.0648089
• SMILES: B(c1ccc(cc1)N)(O)O
• Canonical SMILES: OB(c1ccc(cc1)N)O
• InChI: InChI=1S/C6H8BNO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,8H2
• InChIKey: MKPDAJWEBQRQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminophenyl)boronic acid
• IUPAC Traditional name: 4-aminophenylboronic acid
• Synonyms: 4-Boronoaniline; 4-Aminobenzeneboronic acid 96%; 4-Aminophenylboronic acid

Database IDs

• CAS Number: 89415-43-0
• MDL Number: MFCD01074656
• PubChem SID: 162039743
• PubChem CID: 2734615

CALCULATED PROPERTIES

• Acid pKa: 9.106702
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8550787
• LogD (pH = 7.4): 0.84817743
• Log P: 0.8566
• Molar Refractivity: 35.3039 cm^3
• Polarizability: 14.671749 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-66°C

Safety Information

• Storage Warning: Irritant/Store at -20oC

Product Information

• Purity: 98%