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

• ChemBase ID: 12175
• Molecular Formular: C7H9F9O3SSi
• Molecular Mass: 372.2806888
• Monoisotopic Mass: 371.98979566
• SMILES: [Si](OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C)(C)C
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(S(=O)(=O)O[Si](C)(C)C)F
• InChI: InChI=1S/C7H9F9O3SSi/c1-21(2,3)19-20(17,18)7(15,16)5(10,11)4(8,9)6(12,13)14/h1-3H3
• InChIKey: XMIPIKYUVSCYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylsilyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• IUPAC Traditional name: trimethylsilyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• Synonyms: Trimethylsilyl nonafluorobutanesulfonate; Trimethylsilyl nonaflate; Trimethylsilyl perfluoro-1-butanesulfonate; Trimethylsilyl nonafluoro-1-butanesulfonate; Trimethylsilylnonaflate; Trimethylsilyl nonafluorobutanesulphonate 97%; 三甲基硅基全氟-1-丁烷磺酸酯; 三甲基硅基全氟丁基磺酸酯; 三甲基硅基九氟-1-丁烷磺酸酯

Database IDs

• CAS Number: 68734-62-3
• MDL Number: MFCD00210079
• Beilstein Number: 2166535
• PubChem SID: 160975482
• PubChem CID: 2778025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8245
• LogD (pH = 7.4): 4.8245
• Log P: 4.8245
• Molar Refractivity: 48.4328 cm^3
• Polarizability: 21.148232 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61 °C/13 mmHg(lit.); 70°C/12mm
• Flash Point: 111.2 °F; 44 °C
• Density: 1.438; 1.438 g/mL at 25 °C(lit.)
• Refractive Index: 1.344; 1.3440; n20/D 1.344(lit.)

Safety Information

• Storage Warning: Irritant; TOXIC
• European Hazard Symbols: Corrosive (C)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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 1993 3/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H9F9O3SSi

DETAILS

Sigma Aldrich - 436968

Application
Employed in the single-step preparation of mixed iodosobenzenesulfonates.1