5,6-difluoro-1H-indazole

• ChemBase ID: 804485
• Molecular Formular: C7H4F2N2
• Molecular Mass: 154.1168664
• Monoisotopic Mass: 154.03425458
• SMILES: c1n[nH]c2cc(c(cc12)F)F
• Canonical SMILES: Fc1cc2[nH]ncc2cc1F
• InChI: InChI=1S/C7H4F2N2/c8-5-1-4-3-10-11-7(4)2-6(5)9/h1-3H,(H,10,11)
• InChIKey: JNGSIOXFVHBGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-1H-indazole
• IUPAC Traditional name: 5,6-difluoro-1H-indazole
• Synonyms: 5,6-DIFLUORO-1H-INDAZOLE

Database IDs

• CAS Number: 944898-96-8

CALCULATED PROPERTIES

• Acid pKa: 12.380349
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5816795
• LogD (pH = 7.4): 1.5817068
• Log P: 1.5817115
• Molar Refractivity: 36.5059 cm^3
• Polarizability: 14.005556 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%