3,5-difluoro-4-iodopyridine

• ChemBase ID: 54405
• Molecular Formular: C5H2F2IN
• Molecular Mass: 240.9773564
• Monoisotopic Mass: 240.92000351
• SMILES: c1c(c(c(cn1)F)I)F
• Canonical SMILES: Fc1cncc(c1I)F
• InChI: InChI=1S/C5H2F2IN/c6-3-1-9-2-4(7)5(3)8/h1-2H
• InChIKey: IOOXDBPYLFQAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-iodopyridine
• IUPAC Traditional name: 3,5-difluoro-4-iodopyridine
• Synonyms: 3,5-Difluoro-4-iodopyridine

Database IDs

• CAS Number: 1116099-07-0
• MDL Number: MFCD13185558
• PubChem SID: 162059168
• PubChem CID: 56924439

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9699216
• LogD (pH = 7.4): 1.9699217
• Log P: 1.9699217
• Molar Refractivity: 37.6964 cm^3
• Polarizability: 14.551488 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%