[3-(1H-pyrazol-4-yl)phenyl]boronic acid

• ChemBase ID: 814257
• Molecular Formular: C9H9BN2O2
• Molecular Mass: 187.99096
• Monoisotopic Mass: 188.07570794
• SMILES: B(O)(O)c1cc(ccc1)c1cn[nH]c1
• Canonical SMILES: OB(c1cccc(c1)c1c[nH]nc1)O
• InChI: InChI=1S/C9H9BN2O2/c13-10(14)9-3-1-2-7(4-9)8-5-11-12-6-8/h1-6,13-14H,(H,11,12)
• InChIKey: QBDJJDPLGPHNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-pyrazol-4-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-(1H-pyrazol-4-yl)phenylboronic acid
• Synonyms: 3-(1H-pyrazol-4-yl)phenylboronic acid

Database IDs

• CAS Number: 1373043-38-9

CALCULATED PROPERTIES

• Acid pKa: 8.695832
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6512418
• LogD (pH = 7.4): 1.6302749
• Log P: 1.6516
• Molar Refractivity: 49.4271 cm^3
• Polarizability: 21.299494 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%