2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol

• ChemBase ID: 6531
• Molecular Formular: C6H6F8O2
• Molecular Mass: 262.0978656
• Monoisotopic Mass: 262.02400519
• SMILES: OCC(C(C(C(CO)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(C(C(C(CO)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H6F8O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16/h15-16H,1-2H2
• InChIKey: NHEKBXPLFJSSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol
• Synonyms: 2,2,3,3,4,4,5,5-Octafluoro-1,6-hexanediol; 1H,1H,6H,6H-Perfluoro-1,6-hexanediol; 1,6-Dihydroxy-2,2,3,3,4,4,5,5-octafluorohexane; 2,2,3,3,4,4,5,5-Octafluorohexane-1,6-diol 98%; 2,2,3,3,4,4,5,5-Octafluoro-1,6-hexanediol; 2,2,3,3,4,4,5,5-八氟-1,6-己烷二醇

Database IDs

• CAS Number: 355-74-8
• EC Number: 000-000-0
• MDL Number: MFCD00069087
• Beilstein Number: 1784039
• PubChem SID: 24865374; 160969838
• PubChem CID: 136181

CALCULATED PROPERTIES

• Acid pKa: 12.320054
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5938917
• LogD (pH = 7.4): 1.5938866
• Log P: 1.5938917
• Molar Refractivity: 33.2256 cm^3
• Polarizability: 12.9826 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70 °C(lit.); 67-70°C; 67-70°C; 68°C
• Boiling Point: 100 °C/3 mmHg(lit.); 100°C/3mm; 100°C/3mm
• Flash Point: none°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: HOCH2(CF2)4CH2OH

DETAILS

Sigma Aldrich - 406422

Packaging
5 g in glass bottle