1,1,1,2,3,3-hexafluoro-3-iodopropane

• ChemBase ID: 98575
• Molecular Formular: C3HF6I
• Molecular Mass: 277.9349292
• Monoisotopic Mass: 277.90271735
• SMILES: FC(C(F)(F)I)C(F)(F)F
• Canonical SMILES: FC(C(I)(F)F)C(F)(F)F
• InChI: InChI=1S/C3HF6I/c4-1(2(5,6)7)3(8,9)10/h1H
• InChIKey: XAEBOKNDLJGKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,3-hexafluoro-3-iodopropane
• IUPAC Traditional name: 1,1,1,2,3,3-hexafluoro-3-iodopropane
• Synonyms: 2H-Perfluoropropyl iodide; 1-Iodo-1,1,2,3,3,3-hexafluoropropane; 1-Iodo-2H-perfluoropropane

Database IDs

• CAS Number: 431-90-3
• PubChem SID: 162084979
• PubChem CID: 23236058

CALCULATED PROPERTIES

• Acid pKa: 15.659721
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4643
• LogD (pH = 7.4): 2.4643
• Log P: 2.4643
• Molar Refractivity: 30.1143 cm^3
• Polarizability: 11.891704 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant