1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)hexane

• ChemBase ID: 97350
• Molecular Formular: C8H4F13I
• Molecular Mass: 474.0010716
• Monoisotopic Mass: 473.91501499
• SMILES: FC(C(F)(C(F)(F)C(C(F)(F)F)(C(F)(F)F)CCI)F)(F)F
• Canonical SMILES: ICCC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H4F13I/c9-4(10,5(11,12)8(19,20)21)3(1-2-22,6(13,14)15)7(16,17)18/h1-2H2
• InChIKey: SHTVHUOLQCOSDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)hexane
• IUPAC Traditional name: 1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)hexane
• Synonyms: 1H,1H,2H,2H-Heptafluoro-3,3-bis(trifluoromethyl)-1-iodohexane 97%

Database IDs

• CAS Number: 115347-68-7
• MDL Number: MFCD00155808
• PubChem SID: 162083960
• PubChem CID: 2774862

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.85732
• LogD (pH = 7.4): 5.85732
• Log P: 5.85732
• Molar Refractivity: 54.5753 cm^3
• Polarizability: 20.928286 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 84°C/55mm

Safety Information

• Storage Warning: Irritant