[3-(1H-imidazol-2-yl)phenyl]boronic acid

• ChemBase ID: 804266
• Molecular Formular: C9H9BN2O2
• Molecular Mass: 187.99096
• Monoisotopic Mass: 188.07570794
• SMILES: B(O)(O)c1cc(ccc1)c1[nH]ccn1
• Canonical SMILES: OB(c1cccc(c1)c1ncc[nH]1)O
• InChI: InChI=1S/C9H9BN2O2/c13-10(14)8-3-1-2-7(6-8)9-11-4-5-12-9/h1-6,13-14H,(H,11,12)
• InChIKey: DWLQCSBVHXNSBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)phenylboronic acid
• Synonyms: BORONIC ACID, [3-(1H-IMIDAZOL-2-YL)PHENYL]-

Database IDs

• CAS Number: 909120-16-7

CALCULATED PROPERTIES

• Acid pKa: 8.65569
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8050754
• LogD (pH = 7.4): 1.4870136
• Log P: 1.5414
• Molar Refractivity: 58.6599 cm^3
• Polarizability: 20.61133 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%