4-fluoro-3-iodo-1H-indazole

• ChemBase ID: 66757
• Molecular Formular: C7H4FIN2
• Molecular Mass: 262.0229332
• Monoisotopic Mass: 261.94032436
• SMILES: [nH]1nc(c2c(cccc12)F)I
• Canonical SMILES: Fc1cccc2c1c(I)n[nH]2
• InChI: InChI=1S/C7H4FIN2/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H,10,11)
• InChIKey: PYFIFZHAAHFPEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-iodo-1H-indazole
• IUPAC Traditional name: 4-fluoro-3-iodo-1H-indazole
• Synonyms: 4-Fluoro-3-iodo-1H-indazole

Database IDs

• CAS Number: 518990-32-4
• MDL Number: MFCD07781590
• PubChem SID: 162032493
• PubChem CID: 22478088

CALCULATED PROPERTIES

• Acid pKa: 10.625058
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.400538
• LogD (pH = 7.4): 2.4002895
• Log P: 2.4005418
• Molar Refractivity: 49.3601 cm^3
• Polarizability: 19.635014 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%