1,2-difluoro-3-iodobenzene

• ChemBase ID: 94979
• Molecular Formular: C6H3F2I
• Molecular Mass: 239.9892964
• Monoisotopic Mass: 239.92475454
• SMILES: Fc1c(cccc1F)I
• Canonical SMILES: Fc1c(F)cccc1I
• InChI: InChI=1S/C6H3F2I/c7-4-2-1-3-5(9)6(4)8/h1-3H
• InChIKey: QXVGWYWOARYLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-3-iodobenzene
• IUPAC Traditional name: 1,2-difluoro-3-iodobenzene
• Synonyms: 2,3-Difluoroiodobenzene 99%

Database IDs

• CAS Number: 64248-57-3
• MDL Number: MFCD08458090
• PubChem SID: 162081631
• PubChem CID: 19066658

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1875942
• LogD (pH = 7.4): 3.1875942
• Log P: 3.1875942
• Molar Refractivity: 39.8533 cm^3
• Polarizability: 15.265967 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant