2-[2,2,3,3,4,4,5,5,6,7,7,7-dodecafluoro-6-(trifluoromethyl)heptyl]oxirane

• ChemBase ID: 9005
• Molecular Formular: C10H5F15O
• Molecular Mass: 426.122148
• Monoisotopic Mass: 426.01008808
• SMILES: C(C(C(C(C(CC1OC1)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(CC1CO1)F
• InChI: InChI=1S/C10H5F15O/c11-4(12,1-3-2-26-3)6(14,15)8(18,19)7(16,17)5(13,9(20,21)22)10(23,24)25/h3H,1-2H2
• InChIKey: NSHDLZDDSBGOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,2,3,3,4,4,5,5,6,7,7,7-dodecafluoro-6-(trifluoromethyl)heptyl]oxirane
• IUPAC Traditional name: 2-[2,2,3,3,4,4,5,5,6,7,7,7-dodecafluoro-6-(trifluoromethyl)heptyl]oxirane
• Synonyms: 3-(Perfluoro-5-methylhexyl)-1,2-propenoxide; 1H,1H,2H,3H,3H-Perfluoro-(1,2-epoxy-8-methylnonane); 3-(Perfluoro-5-methylhexyl)-1,2-propenoxide 97%

Database IDs

• CAS Number: 24564-77-0
• MDL Number: MFCD00236088
• PubChem SID: 160972312
• PubChem CID: 2776230

CALCULATED PROPERTIES

• LogD (pH = 7.4): 5.1803837
• Log P: 5.1803837
• Molar Refractivity: 48.8977 cm^3
• Polarizability: 19.135687 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1803837

PROPERTIES

Physical Property

• Density: 1.706
• Refractive Index: 1.324

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%