1-(3-chloro-5-nitro-1H-indazol-1-yl)ethan-1-one

• ChemBase ID: 45118
• Molecular Formular: C9H6ClN3O3
• Molecular Mass: 239.61524
• Monoisotopic Mass: 239.00976875
• SMILES: n1(nc(c2c1ccc([N+](=O)[O-])c2)Cl)C(=O)C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(Cl)nn2C(=O)C
• InChI: InChI=1S/C9H6ClN3O3/c1-5(14)12-8-3-2-6(13(15)16)4-7(8)9(10)11-12/h2-4H,1H3
• InChIKey: DEEUMCDEYWSONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-5-nitro-1H-indazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-chloro-5-nitroindazol-1-yl)ethanone
• Synonyms: 1-(3-Chloro-5-nitro-1H-indazol-1-yl)-1-ethanone; 1-(3-chloro-5-nitro-1H-indazol-1-yl)ethan-1-one

Database IDs

• CAS Number: 68159-07-9
• MDL Number: MFCD00099555
• PubChem SID: 162049881
• PubChem CID: 2777625

CALCULATED PROPERTIES

• Acid pKa: 19.01334
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3803228
• LogD (pH = 7.4): 1.3803228
• Log P: 1.3803228
• Molar Refractivity: 58.5342 cm^3
• Polarizability: 22.295197 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%