4-nitro-1H-indazole

• ChemBase ID: 41405
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1(cccc2c1cn[nH]2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1cn[nH]2
• InChI: InChI=1S/C7H5N3O2/c11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4H,(H,8,9)
• InChIKey: WBTVZVUYPVQEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1H-indazole
• IUPAC Traditional name: 4-nitro-1H-indazole
• Synonyms: 4-Nitro-1H-indazole

Database IDs

• CAS Number: 2942-40-7
• MDL Number: MFCD00022784
• PubChem SID: 162046168
• PubChem CID: 18057

CALCULATED PROPERTIES

• Acid pKa: 9.138632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2361934
• LogD (pH = 7.4): 1.2286294
• Log P: 1.2362919
• Molar Refractivity: 42.3936 cm^3
• Polarizability: 16.516167 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 203 °C; 199-203°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%