trichloromethanesulfinyl chloride

• ChemBase ID: 139278
• Molecular Formular: CCl4OS
• Molecular Mass: 201.8871
• Monoisotopic Mass: 199.84239634
• SMILES: C(S(=O)Cl)(Cl)(Cl)Cl
• Canonical SMILES: ClS(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/CCl4OS/c2-1(3,4)7(5)6
• InChIKey: XUDFWSSAMJVVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloromethanesulfinyl chloride
• IUPAC Traditional name: trichloromethanesulfinyl chloride
• Synonyms: Trichloromethanesulfinyl chloride; 三氯甲烷亚磺酰氯

Database IDs

• CAS Number: 25004-95-9
• EC Number: 246-558-0
• MDL Number: MFCD00145444
• Beilstein Number: 1856222
• PubChem SID: 24889467; 162233526
• PubChem CID: 90680

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1226
• LogD (pH = 7.4): 3.1226
• Log P: 3.1226
• Molar Refractivity: 33.6151 cm^3
• Polarizability: 14.089015 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 38-40 °C/2 mmHg(lit.)
• Density: 1.750 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.541

Safety Information

• European Hazard Symbols: Corrosive (C); Highly toxic (T+)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 26/27/28-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H314-H330
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• 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: ≥85% (AT)
• Grade: technical
• Linear Formula: Cl3CSOCl

DETAILS

Sigma Aldrich - 91285

Other Notes
For the generation of dichlorocarbene1