2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

• ChemBase ID: 12154
• Molecular Formular: C6H2F12O3S
• Molecular Mass: 382.1241184
• Monoisotopic Mass: 381.95330356
• SMILES: C(COS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: FC(COS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H2F12O3S/c7-2(8,9)1-21-22(19,20)6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2
• InChIKey: KJGYBFLEIPDFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• Synonyms: 2,2,2-Trifluoroethyl nonafluorobutanesulfonate; 2,2,2-Trifluoroethyl perfluorobutylsulfonate; 2,2,2-Trifluoroethyl nonaflate; 2,2,2-Trifluoroethyl nonafluorobutanesulphonate 97%; 2,2,2-三氟乙基全氟丁基磺酸酯

Database IDs

• CAS Number: 79963-95-4
• MDL Number: MFCD03093638
• PubChem SID: 24878471; 160975461
• PubChem CID: 2777144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.960314
• LogD (pH = 7.4): 3.960314
• Log P: 3.960314
• Molar Refractivity: 42.2393 cm^3
• Polarizability: 17.120636 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-140°C
• Flash Point: 159.8 °F; 71 °C; none°C
• Density: 1.636 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.326(lit.)

Safety Information

• Storage Warning: TOXIC, CORROSIVE; Toxic/Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: CF3(CF2)3SO3CH2CF3

DETAILS

Sigma Aldrich - 540471

Packaging
25 g in glass bottle