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

• ChemBase ID: 797984
• Molecular Formular: C3HF6I
• Molecular Mass: 277.9349292
• Monoisotopic Mass: 277.90271735
• SMILES: C(C(C(F)(F)F)I)(F)(F)F
• Canonical SMILES: IC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C3HF6I/c4-2(5,6)1(10)3(7,8)9/h1H
• InChIKey: KQSPFAXUTMJXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-iodopropane
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-iodopropane
• Synonyms: 1,1,1,3,3,3-Hexafluoro-2-iodo-propane

Database IDs

• CAS Number: 4141-91-7

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.095038
• LogD (pH = 7.4): 3.095038
• Log P: 3.095038
• Molar Refractivity: 30.0895 cm^3
• Polarizability: 11.862824 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%