5-(4-fluorophenyl)-1H-indazole

• ChemBase ID: 812419
• Molecular Formular: C13H9FN2
• Molecular Mass: 212.2223632
• Monoisotopic Mass: 212.07497652
• SMILES: c1n[nH]c2ccc(cc12)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C13H9FN2/c14-12-4-1-9(2-5-12)10-3-6-13-11(7-10)8-15-16-13/h1-8H,(H,15,16)
• InChIKey: HKAWBFIKAUENTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1H-indazole
• IUPAC Traditional name: 5-(4-fluorophenyl)-1H-indazole
• Synonyms: 5-(4-FLUORO-PHENYL)-1H-INDAZOLE

Database IDs

• CAS Number: 885272-86-6

CALCULATED PROPERTIES

• Acid pKa: 12.121387
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0862153
• LogD (pH = 7.4): 3.0862267
• Log P: 3.086235
• Molar Refractivity: 61.4257 cm^3
• Polarizability: 25.292717 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%