4,6-difluoro-1H-indazole

• ChemBase ID: 806277
• Molecular Formular: C7H4F2N2
• Molecular Mass: 154.1168664
• Monoisotopic Mass: 154.03425458
• SMILES: c1n[nH]c2cc(cc(c12)F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)[nH]nc2
• InChI: InChI=1S/C7H4F2N2/c8-4-1-6(9)5-3-10-11-7(5)2-4/h1-3H,(H,10,11)
• InChIKey: IVIBUEIPYSZJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-1H-indazole
• IUPAC Traditional name: 4,6-difluoro-1H-indazole
• Synonyms: 4,6-DIFLUORO-1H-INDAZOLE

Database IDs

• CAS Number: 885520-26-3

CALCULATED PROPERTIES

• Acid pKa: 12.036473
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5816938
• LogD (pH = 7.4): 1.5817015
• Log P: 1.5817115
• Molar Refractivity: 36.5059 cm^3
• Polarizability: 14.0117655 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%