2,2,3,3,4,4-hexafluoropentane-1,5-diol

• ChemBase ID: 6535
• Molecular Formular: C5H6F6O2
• Molecular Mass: 212.0903592
• Monoisotopic Mass: 212.02719875
• SMILES: OCC(C(C(CO)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(C(C(CO)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H6F6O2/c6-3(7,1-12)5(10,11)4(8,9)2-13/h12-13H,1-2H2
• InChIKey: IELVMUPSWDZWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4-hexafluoropentane-1,5-diol
• IUPAC Traditional name: 2,2,3,3,4,4-hexafluoropentane-1,5-diol
• Synonyms: 2,2,3,3,4,4-Hexafluoro-1,5-pentanediol; 2,2,3,3,4,4-Hexafluoro-1,5-pentanediol; 2,2,3,3,4,4-hexafluoropentane-1,5-diol; 2,2,3,3,4,4-Hexafluoropentane-1,5-diol 98%; 2,2,3,3,4,4-六氟-1,5-戊二醇

Database IDs

• CAS Number: 376-90-9
• EC Number: 206-819-1
• MDL Number: MFCD00042434
• PubChem SID: 160969842; 24895828
• PubChem CID: 67831

CALCULATED PROPERTIES

• Acid pKa: 12.320308
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.893249
• LogD (pH = 7.4): 0.89324385
• Log P: 0.89324903
• Molar Refractivity: 28.5576 cm^3
• Polarizability: 11.09706 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77°C; 78-81 °C(lit.); 80 - 81°C
• Boiling Point: 110-112°C/10mm; 111.5 °C/10 mmHg(lit.)
• Flash Point: >110°C
• Hydrophobicity(logP): 0.0030

Safety Information

• Storage Warning: Irritant; IRRITANT, TOXIC
• RTECS: SA0750000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: HOCH2(CF2)3CH2OH

DETAILS

Apollo Scientific Ltd - PC4770

Soluble in water.

Sigma Aldrich - H8803

Packaging
1, 5 g in glass bottle
Application
Used for the preparation of cyclic and acyclic polyfluorosiloxanes as precursors to per- and polyfluoroethers.1,2