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

• ChemBase ID: 802251
• Molecular Formular: C9H8BFN2O2
• Molecular Mass: 205.9814232
• Monoisotopic Mass: 206.06628613
• SMILES: B(O)(O)c1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: OB(c1c[nH]nc1c1ccc(cc1)F)O
• InChI: InChI=1S/C9H8BFN2O2/c11-7-3-1-6(2-4-7)9-8(10(14)15)5-12-13-9/h1-5,14-15H,(H,12,13)
• InChIKey: DVMQNEURNCSETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-fluorophenyl)-1H-pyrazol-4-yl]boronic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-1H-pyrazol-4-ylboronic acid
• Synonyms: 3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YLBORONIC ACID

Database IDs

• CAS Number: 474711-98-3

CALCULATED PROPERTIES

• Acid pKa: 8.06139
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1889641
• LogD (pH = 7.4): 2.1049068
• Log P: 2.1902
• Molar Refractivity: 49.2715 cm^3
• Polarizability: 20.953941 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%