[3-(1H-pyrazol-5-yl)phenyl]boronic acid

• ChemBase ID: 57228
• Molecular Formular: C9H9BN2O2
• Molecular Mass: 187.99096
• Monoisotopic Mass: 188.07570794
• SMILES: [nH]1nc(cc1)c1cc(ccc1)B(O)O
• Canonical SMILES: OB(c1cccc(c1)c1n[nH]cc1)O
• InChI: InChI=1S/C9H9BN2O2/c13-10(14)8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6,13-14H,(H,11,12)
• InChIKey: VRRAGHYTEHJUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-pyrazol-5-yl)phenyl]boronic acid; [3-(1H-pyrazol-3-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-(2H-pyrazol-3-yl)phenylboronic acid; 3-(1H-pyrazol-3-yl)phenylboronic acid
• Synonyms: [3-(1H-pyrazol-5-yl)phenyl]boronic acid; [3-(1H-Pyrazol-3-yl)phenyl]boronic acid

Database IDs

• CAS Number: 1238377-35-9
• MDL Number: MFCD08059896; MFCD09701957
• PubChem SID: 162061991
• PubChem CID: 25248075

CALCULATED PROPERTIES

• Acid pKa: 8.664272
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4153584
• LogD (pH = 7.4): 1.3940266
• Log P: 1.4158
• Molar Refractivity: 49.3046 cm^3
• Polarizability: 21.29108 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false