6-fluoro-4-nitro-1H-indazole

• ChemBase ID: 294750
• Molecular Formular: C7H4FN3O2
• Molecular Mass: 181.1239632
• Monoisotopic Mass: 181.0287546
• SMILES: [O-][N+](=O)c1c2cn[nH]c2cc(F)c1
• Canonical SMILES: Fc1cc2[nH]ncc2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4FN3O2/c8-4-1-6-5(3-9-10-6)7(2-4)11(12)13/h1-3H,(H,9,10)
• InChIKey: ZLWWUZPPDBZERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-nitro-1H-indazole
• IUPAC Traditional name: 6-fluoro-4-nitro-1H-indazole
• Synonyms: 6-Fluoro-4-nitro-1H-indazole

Database IDs

• CAS Number: 885520-14-9
• MDL Number: MFCD07781404
• PubChem SID: 180680281
• PubChem CID: 24728154

CALCULATED PROPERTIES

• Acid pKa: 8.774048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3787673
• LogD (pH = 7.4): 1.3614653
• Log P: 1.3789939
• Molar Refractivity: 42.61 cm^3
• Polarizability: 16.26345 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%