3-bromo-5-nitro-1H-indazole

• ChemBase ID: 43535
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c1(ccc2c(c1)c(n[nH]2)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(Br)n[nH]c2cc1
• InChI: InChI=1S/C7H4BrN3O2/c8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h1-3H,(H,9,10)
• InChIKey: SYTGRKBQTUKOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitro-1H-indazole
• IUPAC Traditional name: 3-bromo-5-nitro-1H-indazole
• Synonyms: 3-Bromo-5-nitroindazole; 3-Bromo-5-nitro-1H-indazole; 5-NITRO-3-BROMOINDAZOLE

Database IDs

• CAS Number: 67400-25-3
• MDL Number: MFCD07367964
• PubChem SID: 162048298
• PubChem CID: 640614

CALCULATED PROPERTIES

• Acid pKa: 8.889426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2103937
• LogD (pH = 7.4): 2.1970615
• Log P: 2.2105665
• Molar Refractivity: 50.8586 cm^3
• Polarizability: 19.485662 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229 °C; 227-229°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 98%