3-chloro-6-nitro-1H-indazole

• ChemBase ID: 43687
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: c1c(cc2c(c1)c(n[nH]2)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]nc2Cl
• InChI: InChI=1S/C7H4ClN3O2/c8-7-5-2-1-4(11(12)13)3-6(5)9-10-7/h1-3H,(H,9,10)
• InChIKey: IBTQINLHMGQUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-nitro-1H-indazole
• IUPAC Traditional name: 1H-indazole, 3-chloro-6-nitro-
• Synonyms: 3-Chloro-6-nitro-1H-indazole

Database IDs

• CAS Number: 50593-68-5
• MDL Number: MFCD00010741
• PubChem SID: 162048450
• PubChem CID: 96652

CALCULATED PROPERTIES

• Acid pKa: 9.11947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0604115
• LogD (pH = 7.4): 2.0525088
• Log P: 2.0605137
• Molar Refractivity: 49.2639 cm^3
• Polarizability: 18.511147 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205 °C; 203-205°C

Safety Information

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

Product Information

• Purity: >95%