2-{2-[2-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy}-2,2-difluoroethan-1-ol

• ChemBase ID: 12113
• Molecular Formular: C8H6F12O5
• Molecular Mass: 410.1110784
• Monoisotopic Mass: 410.00236193
• SMILES: C(OC(C(OC(C(OC(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(CO)(F)F
• Canonical SMILES: OCC(OC(C(OC(C(OC(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H6F12O5/c9-3(10,1-21)23-5(13,14)7(17,18)25-8(19,20)6(15,16)24-4(11,12)2-22/h21-22H,1-2H2
• InChIKey: BFMDZOWJRVLYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy}-2,2-difluoroethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy}-2,2-difluoroethanol
• Synonyms: 1H,1H,11H,11H-Perfluoro-3,6,9-trioxaundecane-1,11-diol

Database IDs

• CAS Number: 330562-44-2
• MDL Number: MFCD04038352
• PubChem SID: 160975420
• PubChem CID: 2778166

CALCULATED PROPERTIES

• Acid pKa: 11.623569
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7392263
• LogD (pH = 7.4): 3.7392006
• Log P: 3.7392266
• Molar Refractivity: 51.0747 cm^3
• Polarizability: 19.290892 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C
• Boiling Point: 88°C/0.2mm

Safety Information

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

Product Information

• Purity: 98%