bis(propan-2-yl)(trifluoromethanesulfonyloxy)silyl trifluoromethanesulfonate

• ChemBase ID: 148632
• Molecular Formular: C8H14F6O6S2Si
• Molecular Mass: 412.3990792
• Monoisotopic Mass: 411.99052602
• SMILES: CC(C)[Si](C(C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: CC([Si](C(C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C
• InChI: InChI=1S/C8H14F6O6S2Si/c1-5(2)23(6(3)4,19-21(15,16)7(9,10)11)20-22(17,18)8(12,13)14/h5-6H,1-4H3
• InChIKey: BHZPNBNSRVSTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl)(trifluoromethanesulfonyloxy)silyl trifluoromethanesulfonate
• IUPAC Traditional name: diisopropyl(trifluoromethanesulfonyloxy)silyl trifluoromethanesulfonate
• Synonyms: Trifluoromethanesulfonic acid diisopropylsilylene ester; Diisopropylsilyl bis(trifluoromethanesulfonate); 三氟甲磺酸二异丙基亚甲硅基酯; 二异丙基硅基双(三氟甲磺酸酯)

Database IDs

• CAS Number: 85272-30-6
• MDL Number: MFCD00043111
• Beilstein Number: 3567500
• PubChem SID: 24863993; 162242807; 24863413
• PubChem CID: 4457970

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1288
• LogD (pH = 7.4): 5.1288
• Log P: 5.1288
• Molar Refractivity: 61.4292 cm^3
• Polarizability: 27.945587 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 85-86 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.396 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.382; n20/D 1.382(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-37
• Safety Statements: 26-36/37/39-45
• 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: ≥97.0% (T); 96%
• Grade: purum
• Linear Formula: (CF3SO3)2Si[CH(CH3)2]2

DETAILS

Sigma Aldrich - 375942

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 38439

Other Notes
Reagent for the protection of 1,2- 1,3- and 1,4- diols as cyclic silylene ethers. The ditriflate is more reactive than diisopropyldichlorosilane1; Synthesis of silyl-linked oligonucleotide analogs2