difluoromethanediol; hexafluoropropane-1,2-diol

• ChemBase ID: 97342
• Molecular Formular: C4H4F8O4
• Molecular Mass: 268.0593856
• Monoisotopic Mass: 267.99818437
• SMILES: FC(F)(O)C(F)(O)C(F)(F)F.FC(F)(O)O
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)O)F.OC(F)(F)O
• InChI: InChI=1S/C3H2F6O2.CH2F2O2/c4-1(10,2(5,6)7)3(8,9)11;2-1(3,4)5/h10-11H;4-5H
• InChIKey: SQSFKAYYBLZEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: difluoromethanediol; hexafluoropropane-1,2-diol
• IUPAC Traditional name: difluoromethanediol; hexafluoropropane-1,2-diol
• Synonyms: Fomblin-YR (L-Vac); Perfluorosolv PFS-2; Fomblin-YR (H-Vac); Fomblin-MR; Fomblin Z-15R; Perfluoropolyether YR-1800; Fomblin YR-1800; 全氟聚醚 YR-1800

Database IDs

• CAS Number: 69991-61-3; 69991-67-9
• MDL Number: MFCD00163697; MFCD01323324; MFCD00163699; MFCD00134123; MFCD00163696
• PubChem SID: 162083952
• PubChem CID: 16212018

CALCULATED PROPERTIES

• Acid pKa: 4.296165
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.15666315
• LogD (pH = 7.4): -3.0947335
• Log P: 1.2249697
• Molar Refractivity: 20.3254 cm^3
• Polarizability: 7.8763204 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -80°C
• Boiling Point: >270°C
• Flash Point: 113°C
• Density: 1.84; 1.9; 1.920
• Refractive Index: 1.293; 1.3040

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 是

DETAILS

Apollo Scientific Ltd - PC4382

A linear perfluoro-polyether fw approx. 1800

Apollo Scientific Ltd - PC4386F

Viscosity 148cst at 200C

REFERENCES

• Fomblin is a registered trademark of Ausimont, Inc.
• High-viscosity perfluoropolyether fluid; kinematic viscosity 1850 cSt at 20^o C.