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

• ChemBase ID: 12109
• Molecular Formular: C7H3F13O4
• Molecular Mass: 398.0755616
• Monoisotopic Mass: 397.98237544
• SMILES: C(OC(C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CO)(F)F
• Canonical SMILES: OCC(OC(C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H3F13O4/c8-2(9,1-21)22-3(10,11)4(12,13)23-5(14,15)6(16,17)24-7(18,19)20/h21H,1H2
• InChIKey: PGUFRYZQAPBGDW-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-(trifluoromethoxy)ethoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}ethanol
• Synonyms: 1H,1H-Perfluoro-3,6,9-trioxadecan-1-ol

Database IDs

• CAS Number: 147492-57-7
• MDL Number: MFCD00156026
• PubChem SID: 160975416
• PubChem CID: 2778161

CALCULATED PROPERTIES

• Acid pKa: 11.924599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1699724
• LogD (pH = 7.4): 5.1699595
• Log P: 5.169973
• Molar Refractivity: 40.8244 cm^3
• Polarizability: 17.079159 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 140-142°C

Safety Information

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

Product Information

• Purity: 98%