7-fluoro-3-iodo-1H-indazole

• ChemBase ID: 65388
• Molecular Formular: C7H4FIN2
• Molecular Mass: 262.0229332
• Monoisotopic Mass: 261.94032436
• SMILES: c1cc2c(c(c1)F)[nH]nc2I
• Canonical SMILES: Fc1cccc2c1[nH]nc2I
• InChI: InChI=1S/C7H4FIN2/c8-5-3-1-2-4-6(5)10-11-7(4)9/h1-3H,(H,10,11)
• InChIKey: NZLJQLITHWOQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-iodo-1H-indazole
• IUPAC Traditional name: 7-fluoro-3-iodo-1H-indazole
• Synonyms: 7-Fluoro-3-iodo-1H-indazole

Database IDs

• CAS Number: 944904-38-5; 341-24-2
• MDL Number: MFCD10696806
• PubChem SID: 162031127
• PubChem CID: 53408492

CALCULATED PROPERTIES

• Acid pKa: 9.014705
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.400411
• LogD (pH = 7.4): 2.3903797
• Log P: 2.4005418
• Molar Refractivity: 49.3601 cm^3
• Polarizability: 19.636292 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%