trimethylsilyl chloranesulfonate

• ChemBase ID: 147840
• Molecular Formular: C3H9ClO3SSi
• Molecular Mass: 188.70526
• Monoisotopic Mass: 187.97301936
• SMILES: C[Si](C)(C)OS(=O)(=O)Cl
• Canonical SMILES: C[Si](OS(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C3H9ClO3SSi/c1-9(2,3)7-8(4,5)6/h1-3H3
• InChIKey: QWQONZVLXJGXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylsilyl chloranesulfonate
• IUPAC Traditional name: trimethylsilyl chloranesulfonate
• Synonyms: Trimethylsilyl chlorosulfonate; 三甲基硅基氯磺酸酯

Database IDs

• CAS Number: 4353-77-9
• EC Number: 224-425-8
• MDL Number: MFCD00040471
• Beilstein Number: 1763675
• PubChem SID: 24862103; 162242023; 24855895
• PubChem CID: 78059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9529
• LogD (pH = 7.4): 1.9529
• Log P: 1.9529
• Molar Refractivity: 33.4684 cm^3
• Polarizability: 16.171417 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -26 °C(lit.)
• Boiling Point: 168-169 °C(lit.); 62-64 °C/10 mmHg(lit.)
• Flash Point: 107.6 °F; 42 °C
• Density: 1.225 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.424(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-34
• Safety Statements: 26-36/37/39-45
• 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 2920 8/PG 2

Product Information

• Purity: ≥99.0% (AT); 99%
• Grade: purum
• Linear Formula: ClSO3Si(CH3)3

DETAILS

Sigma Aldrich - 359742

Packaging
50 mL in glass bottle

Sigma Aldrich - 26393

Other Notes
Versatile sulfonation reagent1,2,3; For a simple preparation of the pyridine SO3 and the THF-SO3 adduct4