3-chloro-5-nitro-1H-indazole

• ChemBase ID: 43542
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: c1(ccc2c(c1)c(n[nH]2)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(Cl)n[nH]c2cc1
• InChI: InChI=1S/C7H4ClN3O2/c8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h1-3H,(H,9,10)
• InChIKey: UOWPRWCAMGTPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-nitro-1H-indazole
• IUPAC Traditional name: indazole, 3-chloro-5-nitro-
• Synonyms: 3-Chloro-5-nitro-1H-indazole

Database IDs

• CAS Number: 4812-45-7
• MDL Number: MFCD00005692
• PubChem SID: 162048305
• PubChem CID: 78534

CALCULATED PROPERTIES

• Acid pKa: 10.30939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0605068
• LogD (pH = 7.4): 2.059992
• Log P: 2.0605137
• Molar Refractivity: 48.2597 cm^3
• Polarizability: 18.511324 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220 °C; 218-220°C

Safety Information

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

Product Information

• Purity: >95%; 98%