6-fluoro-3-iodo-1H-indazole

• ChemBase ID: 98420
• Molecular Formular: C7H4FIN2
• Molecular Mass: 262.0229332
• Monoisotopic Mass: 261.94032436
• SMILES: [nH]1c2cc(ccc2c(n1)I)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]nc2I
• InChI: InChI=1S/C7H4FIN2/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,(H,10,11)
• InChIKey: GSBQTDGAUHVRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-iodo-1H-indazole
• IUPAC Traditional name: 6-fluoro-3-iodo-1H-indazole
• Synonyms: 6-Fluoro-3-iodo-1H-indazole

Database IDs

• CAS Number: 885522-07-6
• MDL Number: MFCD07781604
• PubChem SID: 162084852
• PubChem CID: 24728217

CALCULATED PROPERTIES

• Acid pKa: 10.489935
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4005365
• LogD (pH = 7.4): 2.4001975
• Log P: 2.4005418
• Molar Refractivity: 49.3601 cm^3
• Polarizability: 19.63122 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%