[4-(1H-pyrazol-5-yl)phenyl]boronic acid

• ChemBase ID: 71829
• Molecular Formular: C9H9BN2O2
• Molecular Mass: 187.99096
• Monoisotopic Mass: 188.07570794
• SMILES: [nH]1c(ccn1)c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)c1ccn[nH]1)O
• InChI: InChI=1S/C9H9BN2O2/c13-10(14)8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6,13-14H,(H,11,12)
• InChIKey: KBDJAHIWOUOBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-pyrazol-5-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2H-pyrazol-3-yl)phenylboronic acid
• Synonyms: [4-(1H-Pyrazol-5-yl)phenyl]boronic acid

Database IDs

• CAS Number: 1226849-25-7
• MDL Number: MFCD06739074
• PubChem SID: 162037193
• PubChem CID: 45791081

CALCULATED PROPERTIES

• Acid pKa: 8.734808
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4154063
• LogD (pH = 7.4): 1.3962638
• Log P: 1.4158
• Molar Refractivity: 49.3046 cm^3
• Polarizability: 21.29282 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%