3-bromo-4-fluoro-7-nitro-1H-indazole

• ChemBase ID: 61735
• Molecular Formular: C7H3BrFN3O2
• Molecular Mass: 260.0200232
• Monoisotopic Mass: 258.93926657
• SMILES: c12c([N+](=O)[O-])ccc(c1c(n[nH]2)Br)F
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1[nH]nc2Br)F
• InChI: InChI=1S/C7H3BrFN3O2/c8-7-5-3(9)1-2-4(12(13)14)6(5)10-11-7/h1-2H,(H,10,11)
• InChIKey: YCKLPRIPJDYEJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-fluoro-7-nitro-1H-indazole
• IUPAC Traditional name: 3-bromo-4-fluoro-7-nitro-1H-indazole
• Synonyms: 3-Bromo-4-fluoro-7-nitro-1H-indazole

Database IDs

• MDL Number: MFCD20444429
• PubChem SID: 162027476
• PubChem CID: 56773884

CALCULATED PROPERTIES

• Acid pKa: 9.298674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3532012
• LogD (pH = 7.4): 2.3479526
• Log P: 2.3532684
• Molar Refractivity: 52.0792 cm^3
• Polarizability: 19.367887 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C; 197-199°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%