2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}ethan-1-ol

• ChemBase ID: 12111
• Molecular Formular: C10H3F19O4
• Molecular Mass: 548.0980808
• Monoisotopic Mass: 547.97279476
• SMILES: C(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CO)(F)F
• Canonical SMILES: OCC(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H3F19O4/c11-2(12,1-30)31-7(22,23)8(24,25)33-10(28,29)9(26,27)32-6(20,21)4(15,16)3(13,14)5(17,18)19/h30H,1H2
• InChIKey: WDIFKQOHZPTQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}ethanol
• Synonyms: 1H,1H-Perfluoro-3,6,9-trioxatridecan-1-ol

Database IDs

• CAS Number: 317817-24-6
• MDL Number: MFCD03094406
• PubChem SID: 160975418
• PubChem CID: 2778641

CALCULATED PROPERTIES

• Acid pKa: 11.924599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.78571
• LogD (pH = 7.4): 6.7856975
• Log P: 6.7857103
• Molar Refractivity: 59.5685 cm^3
• Polarizability: 22.823284 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 175-176°C

Safety Information

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

Product Information

• Purity: 98%