6-bromo-4-nitro-1H-indazole

• ChemBase ID: 61431
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: [nH]1ncc2c(cc(cc12)Br)[N+](=O)[O-]
• Canonical SMILES: Brc1cc2[nH]ncc2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrN3O2/c8-4-1-6-5(3-9-10-6)7(2-4)11(12)13/h1-3H,(H,9,10)
• InChIKey: AHEMYGJJCOXPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-nitro-1H-indazole
• IUPAC Traditional name: 6-bromo-4-nitro-1H-indazole
• Synonyms: 6-Bromo-4-nitro-1H-indazole 95%; 6-Bromo-4-nitro-1H-indazole

Database IDs

• CAS Number: 885518-46-7
• MDL Number: MFCD07368216
• PubChem SID: 162027172
• PubChem CID: 24728059

CALCULATED PROPERTIES

• Acid pKa: 8.872976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.004864
• LogD (pH = 7.4): 1.9910269
• Log P: 2.0050445
• Molar Refractivity: 50.0164 cm^3
• Polarizability: 19.433521 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-215°C

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%