2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecyl]oxirane

• ChemBase ID: 138815
• Molecular Formular: C14H5F23O
• Molecular Mass: 626.1521736
• Monoisotopic Mass: 625.99731384
• SMILES: C1C(O1)CC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CC1CO1)F
• InChI: InChI=1S/C14H5F23O/c15-4(16,1-3-2-38-3)6(18,19)8(22,23)10(26,27)12(30,31)11(28,29)9(24,25)7(20,21)5(17,13(32,33)34)14(35,36)37/h3H,1-2H2
• InChIKey: VUXJDZVQYBZCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecyl]oxirane
• IUPAC Traditional name: 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecyl]oxirane
• Synonyms: [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Eicosafluoro-10-(trifluoromethyl)undecyl]oxirane; [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-二十氟-10-(三氟甲基)十一烷基]环氧乙烷

Database IDs

• CAS Number: 47795-34-6
• MDL Number: MFCD00236090
• PubChem SID: 24870961; 162233066
• PubChem CID: 4438230

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.9829545
• LogD (pH = 7.4): 7.9829545
• Log P: 7.9829545
• Molar Refractivity: 67.5697 cm^3
• Polarizability: 26.780573 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 43-46 °C(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.674 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C14H5F23O