trichloromethanesulfonyl chloride

• ChemBase ID: 123281
• Molecular Formular: CCl4O2S
• Molecular Mass: 217.8865
• Monoisotopic Mass: 215.83731096
• SMILES: S(=O)(=O)(C(Cl)(Cl)Cl)Cl
• Canonical SMILES: ClS(=O)(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/CCl4O2S/c2-1(3,4)8(5,6)7
• InChIKey: ZCPSWAFANXCCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloromethanesulfonyl chloride
• IUPAC Traditional name: trichloromethanesulfonyl chloride
• Synonyms: Trichloromethanesulfonyl chloride; trichloromethanesulfonyl chloride; 三氯甲烷磺酰氯

Database IDs

• CAS Number: 2547-61-7
• EC Number: 219-830-1
• MDL Number: MFCD00007452
• PubChem SID: 162217634; 24854128
• PubChem CID: 75684

CALCULATED PROPERTIES

• Molar Refractivity: 35.058 cm^3
• Polarizability: 14.819034 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.533493
• LogD (pH = 7.4): 2.533493
• Log P: 2.533493

PROPERTIES

Physical Property

• Melting Point: 137-140 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: Cl3CSO2Cl

DETAILS

Sigma Aldrich - 235962

Packaging
5 g in glass bottle