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

• ChemBase ID: 12032
• Molecular Formular: C5H3F9O3
• Molecular Mass: 282.0611488
• Monoisotopic Mass: 281.99384794
• SMILES: OCC(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H3F9O3/c6-2(7,1-15)16-3(8,9)4(10,11)17-5(12,13)14/h15H,1H2
• InChIKey: MRBIEXKSTURAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethanol
• Synonyms: 1H,1H-Nonafluoro-3,6-dioxaheptan-1-ol

Database IDs

• CAS Number: 330562-43-1
• MDL Number: MFCD03094428
• PubChem SID: 160975339
• PubChem CID: 2778702

CALCULATED PROPERTIES

• Polarizability: 12.420486 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.924599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5206707
• LogD (pH = 7.4): 3.5206578
• Log P: 3.520671
• Molar Refractivity: 28.6507 cm^3

PROPERTIES

Physical Property

• Boiling Point: 117°C

Safety Information

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

Product Information

• Purity: 98%