7-bromo-5-nitro-1H-indazole

• ChemBase ID: 40132
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c1c(cc(Br)c2c1cn[nH]2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c2c(c1)cn[nH]2
• InChI: InChI=1S/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4-3-9-10-7(4)6/h1-3H,(H,9,10)
• InChIKey: FSHPSRISCPOKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-nitro-1H-indazole
• IUPAC Traditional name: 7-bromo-5-nitro-1H-indazole
• Synonyms: 7-Bromo-5-nitro-1H-indazole

Database IDs

• CAS Number: 685109-10-8
• MDL Number: MFCD03617603
• PubChem SID: 162044895
• PubChem CID: 1481968

CALCULATED PROPERTIES

• Acid pKa: 11.844218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0050385
• LogD (pH = 7.4): 2.0050292
• Log P: 2.0050445
• Molar Refractivity: 51.0206 cm^3
• Polarizability: 19.43192 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 261 °C; 260-261°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%