2-[2,2,3,3,4,4,5,5-octafluoro-6-(oxiran-2-yl)hexyl]oxirane

• ChemBase ID: 98897
• Molecular Formular: C10H10F8O2
• Molecular Mass: 314.1724256
• Monoisotopic Mass: 314.05530532
• SMILES: O1C(C1)CC(C(C(C(CC1CO1)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(CC1OC1)(F)F)(F)F)(C(CC1OC1)(F)F)F
• InChI: InChI=1S/C10H10F8O2/c11-7(12,1-5-3-19-5)9(15,16)10(17,18)8(13,14)2-6-4-20-6/h5-6H,1-4H2
• InChIKey: KVSHGEMJMXSNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,2,3,3,4,4,5,5-octafluoro-6-(oxiran-2-yl)hexyl]oxirane
• IUPAC Traditional name: 2-[2,2,3,3,4,4,5,5-octafluoro-6-(oxiran-2-yl)hexyl]oxirane
• Synonyms: 1,4-Bis(2,3-epoxyprop-1-yl)perfluorobutane; 1,6-Di(oxiran-2-yl)-2,2,3,3,4,4,5,5-octafluorohexane; 2,2'-(2,2,3,3,4,4,5,5-Octafluorohexane-1,6-diyl)dioxirane 97%

Database IDs

• CAS Number: 791-22-0
• MDL Number: MFCD01320774
• PubChem SID: 162085232
• PubChem CID: 2736025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1972353
• LogD (pH = 7.4): 3.1972353
• Log P: 3.1972353
• Molar Refractivity: 47.034 cm^3
• Polarizability: 18.527514 Å^3
• Polar Surface Area: 25.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90°C/1.5mm
• Density: 1.506
• Refractive Index: 1.379

Safety Information

• Storage Warning: Irritant