6-fluoro-5-nitro-1H-indazole

• ChemBase ID: 98421
• Molecular Formular: C7H4FN3O2
• Molecular Mass: 181.1239632
• Monoisotopic Mass: 181.0287546
• SMILES: [nH]1c2cc(c(cc2cn1)[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1cc2cn[nH]c2cc1F
• InChI: InChI=1S/C7H4FN3O2/c8-5-2-6-4(3-9-10-6)1-7(5)11(12)13/h1-3H,(H,9,10)
• InChIKey: CQWPKRSNPVUHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-5-nitro-1H-indazole
• IUPAC Traditional name: 6-fluoro-5-nitro-1H-indazole
• Synonyms: 6-Fluoro-5-nitroindazole; 6-Fluoro-5-nitro-1H-indazole

Database IDs

• CAS Number: 633327-51-2
• MDL Number: MFCD09261136
• PubChem SID: 162084853
• PubChem CID: 45933667

CALCULATED PROPERTIES

• Acid pKa: 12.339647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3789876
• LogD (pH = 7.4): 1.3789889
• Log P: 1.3789939
• Molar Refractivity: 42.61 cm^3
• Polarizability: 16.254217 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%