(1-phenyl-1H-pyrazol-4-yl)boronic acid

• ChemBase ID: 802712
• Molecular Formular: C9H9BN2O2
• Molecular Mass: 187.99096
• Monoisotopic Mass: 188.07570794
• SMILES: B(O)(O)c1cnn(c1)c1ccccc1
• Canonical SMILES: OB(c1cnn(c1)c1ccccc1)O
• InChI: InChI=1S/C9H9BN2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7,13-14H
• InChIKey: YHFFOAKRWYIKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenyl-1H-pyrazol-4-yl)boronic acid
• IUPAC Traditional name: 1-phenylpyrazol-4-ylboronic acid
• Synonyms: 1-PHENYL-1H-PYRAZOLE-4-BORONIC ACID

Database IDs

• CAS Number: 1201643-70-0

CALCULATED PROPERTIES

• Acid pKa: 8.163788
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5944502
• LogD (pH = 7.4): 1.5266954
• Log P: 1.5954
• Molar Refractivity: 48.9652 cm^3
• Polarizability: 20.616413 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%