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

• ChemBase ID: 12051
• Molecular Formular: C6H6F8O4
• Molecular Mass: 294.0966656
• Monoisotopic Mass: 294.01383443
• SMILES: OCC(OC(C(OC(CO)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(OC(C(OC(CO)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H6F8O4/c7-3(8,1-15)17-5(11,12)6(13,14)18-4(9,10)2-16/h15-16H,1-2H2
• InChIKey: CWIAFBQLWOMNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethan-1-ol
• IUPAC Traditional name: 2-[2-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethanol
• Synonyms: 2,2,4,4,5,5,7,7-Octafluoro-3,6-dioxaoctane-1,8-diol; Fluorinated triethylene glycol; 1H,1H,8H,8H-Perfluoro-3,6-dioxaoctane-1,8-diol; 1H,1H,8H,8H-Octafluoro-3,6-dioxaoctane-1,8-diol

Database IDs

• CAS Number: 129301-42-4
• MDL Number: MFCD03094435
• PubChem SID: 160975358
• PubChem CID: 2778710

CALCULATED PROPERTIES

• Acid pKa: 11.623569
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0899243
• LogD (pH = 7.4): 2.0898988
• Log P: 2.0899246
• Molar Refractivity: 38.901 cm^3
• Polarizability: 14.659401 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-68°C
• Boiling Point: 103°C/1.3mm

Safety Information

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

Product Information

• Purity: 98%