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

• ChemBase ID: 57205
• Molecular Formular: C9H9BN2O2
• Molecular Mass: 187.99096
• Monoisotopic Mass: 188.07570794
• SMILES: n1(nccc1)c1cccc(c1)B(O)O
• Canonical SMILES: OB(c1cccc(c1)n1cccn1)O
• InChI: InChI=1S/C9H9BN2O2/c13-10(14)8-3-1-4-9(7-8)12-6-2-5-11-12/h1-7,13-14H
• InChIKey: NMBKAXJHGMDYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-pyrazol-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-(pyrazol-1-yl)phenylboronic acid
• Synonyms: [3-(1H-Pyrazol-1-yl)phenyl]boronic acid; (3-(1H-pyrazol-1-yl)phenyl)boronic acid; 3-PYRAZOL-1-YL-PHENYLBORONIC ACID

Database IDs

• CAS Number: 476620-22-1
• MDL Number: MFCD05864582
• PubChem SID: 162061968
• PubChem CID: 16640530

CALCULATED PROPERTIES

• Acid pKa: 8.725159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5950857
• LogD (pH = 7.4): 1.5754361
• Log P: 1.5954
• Molar Refractivity: 48.9652 cm^3
• Polarizability: 20.610006 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%