2-[2,2,3,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pentyl]oxirane

• ChemBase ID: 8957
• Molecular Formular: C8H5F11O
• Molecular Mass: 326.1071352
• Monoisotopic Mass: 326.0164752
• SMILES: C(C(C(CC1OC1)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(CC1OC1)F
• InChI: InChI=1S/C8H5F11O/c9-4(10,1-3-2-20-3)6(12,13)5(11,7(14,15)16)8(17,18)19/h3H,1-2H2
• InChIKey: BKXKCZGEIQKTBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,2,3,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pentyl]oxirane
• IUPAC Traditional name: 2-[2,2,3,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pentyl]oxirane
• Synonyms: 3-(Perfluoro-3-methylbutyl)-1,2-propenoxide; 1H,1H,2H,3H,3H-Perfluoro(1,2-epoxy-6-methylheptane); 3-(Perfluoro-3-methylbutyl)-1,2-propenoxide 97%; [2,2,3,3,4,5,5,5-Octafluoro-4-(trifluoromethyl)pentyl]oxirane; [2,2,3,3,4,5,5,5-八氟-4-(三氟甲基)戊基]环氧乙烷

Database IDs

• CAS Number: 54009-81-3
• MDL Number: MFCD00236087
• PubChem SID: 160972264; 24870959
• PubChem CID: 2776200

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.779098
• LogD (pH = 7.4): 3.779098
• Log P: 3.779098
• Molar Refractivity: 39.5617 cm^3
• Polarizability: 15.325793 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.631; 1.631 g/mL at 25 °C(lit.)
• Refractive Index: 1.325; n20/D 1.324(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H5F11O

DETAILS

Sigma Aldrich - 474118

Packaging
5 g in glass bottle