3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol

• ChemBase ID: 7265
• Molecular Formular: C8H5F13O
• Molecular Mass: 364.1039416
• Monoisotopic Mass: 364.01328164
• SMILES: FC(C(C(C(C(C(CCO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H5F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2
• InChIKey: GRJRKPMIRMSBNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
• Synonyms: 2-(Perfluorohex-1-yl)ethan-1-ol; 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol; 1H,1H,2H,2H-Tridecafluorooctan-1-ol 97+%; 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanol; 1H,1H,2H,2H-Perfluoro-1-octanol; 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanol; 1H,1H,2H,2H-Perfluoro-1-octanol; 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol; 1H,1H,2H,2H-Perfluorooctanol; 1H,1H,2H,2H-Perfluorooctan-1-ol; 3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟-1-辛醇; 1H,1H,2H,2H-全氟-1-辛醇; 3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟-1-辛醇; 1H,1H,2H,2H-全氟-1-辛醇; 1H,1H,2H,2H-全氟辛醇

Database IDs

• CAS Number: 647-42-7
• EC Number: 211-477-1
• MDL Number: MFCD00042143
• Beilstein Number: 1992757
• PubChem SID: 24863074; 160970572; 24887167
• PubChem CID: 69537

CALCULATED PROPERTIES

• Acid pKa: 15.763865
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.210036
• LogD (pH = 7.4): 4.210036
• Log P: 4.210036
• Molar Refractivity: 41.5032 cm^3
• Polarizability: 16.159771 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-95 °C/28 mmHg(lit.); 90°C/20mm; 91-93°C/36mm
• Flash Point: 195.8 °F; 91 °C; 91°C; 91°C(195°F)
• Density: 1.651 g/mL at 25 °C(lit.); 1.678; 1.68; 1.680
• Refractive Index: 1.314; 1.3140; n20/D 1.313(lit.); n20/D 1.317

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: RH1460000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 23-26-36/37-60; 26
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H227; H315-H319-H335
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%
• Grade: purum
• Linear Formula: CF3(CF2)5CH2CH2OH

DETAILS

Sigma Aldrich - 370533

Packaging
5, 25 g in glass bottle