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

• ChemBase ID: 798865
• Molecular Formular: C9H9BN2O2
• Molecular Mass: 187.99096
• Monoisotopic Mass: 188.07570794
• SMILES: B(O)(O)c1c(cccc1)n1nccc1
• Canonical SMILES: OB(c1ccccc1n1cccn1)O
• InChI: InChI=1S/C9H9BN2O2/c13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7,13-14H
• InChIKey: GAVJVONZOSLZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-pyrazol-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 2-(pyrazol-1-yl)phenylboronic acid
• Synonyms: (2-(1H-pyrazol-1-yl)phenyl)boronic acid; 2-PYRAZOL-1-YL-PHENYL-BORONIC ACID

Database IDs

• CAS Number: 628692-18-2

CALCULATED PROPERTIES

• Acid pKa: 8.602803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5950017
• LogD (pH = 7.4): 1.5691314
• Log P: 1.5954
• Molar Refractivity: 48.9652 cm^3
• Polarizability: 20.613821 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%