[4-(1H-imidazol-1-yl)phenyl]boronic acid

• ChemBase ID: 802038
• Molecular Formular: C9H9BN2O2
• Molecular Mass: 187.99096
• Monoisotopic Mass: 188.07570794
• SMILES: B(O)(O)c1ccc(cc1)n1cncc1
• Canonical SMILES: OB(c1ccc(cc1)n1cncc1)O
• InChI: InChI=1S/C9H9BN2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7,13-14H
• InChIKey: WEWRGUDJRIXYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-imidazol-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)phenylboronic acid
• Synonyms: [4-(1H-IMIDAZOL-1-YL)PHENYL]BORONIC ACID

Database IDs

• CAS Number: 229009-43-2

CALCULATED PROPERTIES

• Acid pKa: 9.02842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6327291
• LogD (pH = 7.4): 1.2257812
• Log P: 1.2739
• Molar Refractivity: 58.5519 cm^3
• Polarizability: 20.619656 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%