tetraethylazanium heptadecafluorooctane-1-sulfonate

• ChemBase ID: 100762
• Molecular Formular: C16H20F17NO3S
• Molecular Mass: 629.3727544
• Monoisotopic Mass: 629.08924425
• SMILES: [N+](CC)(CC)(CC)CC.S(=O)(=O)([O-])C(C(C(F)(C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F.CC[N+](CC)(CC)CC
• InChI: InChI=1S/C8HF17O3S.C8H20N/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-5-9(6-2,7-3)8-4/h(H,26,27,28);5-8H2,1-4H3/q;+1/p-1
• InChIKey: JHDXAQHGAJXNBY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraethylazanium heptadecafluorooctane-1-sulfonate
• IUPAC Traditional name: tetraethylammonium heptadecafluorooctane-1-sulfonate; tetraethylammonium perfluorooctane sulfonate
• Synonyms: Tetraethylammonium perfluorooctanesulphonate 98%; Perfluorooctanesulfonic acid tetraethylammonium salt; Heptadecafluorooctanesulfonic acid tetraethylammonium salt; 全氟辛烷磺酸 四乙基铵盐; 十七氟辛烷磺酸 四乙基铵盐

Database IDs

• CAS Number: 56773-42-3
• EC Number: 260-375-3
• MDL Number: MFCD00066497
• Beilstein Number: 6470030
• PubChem SID: 24862502; 162087912; 24887176
• PubChem CID: 92531

CALCULATED PROPERTIES

• Acid pKa: -3.3242528
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0534294
• LogD (pH = 7.4): 3.0534291
• Log P: 5.4298277
• Molar Refractivity: 49.8572 cm^3
• Polarizability: 20.81871 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 170-190°C; 183-190 °C; 184-190 °C(lit.)

Safety Information

• Storage Warning: Toxic
• RTECS: KH3154250
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (T); 98%
• Grade: purum
• Linear Formula: CF3(CF2)6CF2SO3N(C2H5)4

DETAILS

Sigma Aldrich - 365289

Packaging
5, 25 g in glass bottle