trichloro(chlorosulfanyl)methane

• ChemBase ID: 104487
• Molecular Formular: CCl4S
• Molecular Mass: 185.8877
• Monoisotopic Mass: 183.84748172
• SMILES: ClSC(Cl)(Cl)Cl
• Canonical SMILES: ClSC(Cl)(Cl)Cl
• InChI: InChI=1S/CCl4S/c2-1(3,4)6-5
• InChIKey: RYFZYYUIAZYQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(chlorosulfanyl)methane
• IUPAC Traditional name: perchloromethyl mercaptan
• Synonyms: Perchloromethyl mercaptan; Trichloromethanesulfenyl chloride; PERCHLOROMETHYL MERCAPTAN; Trichloromethane sulfenyl chloride; Trichloromethyl sulfur chloride; Clairsit; 全氯甲硫醇; 三氯硫氯甲烷

Database IDs

• CAS Number: 594-42-3
• EC Number: 209-840-4
• MDL Number: MFCD00037054
• PubChem SID: 162091627; 24860088
• PubChem CID: 11666
• Chemspider ID: 11176
• Wikipedia Title: Perchloromethyl_mercaptan

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.411353
• LogD (pH = 7.4): 3.411353
• Log P: 3.411353
• Molar Refractivity: 34.2099 cm^3
• Polarizability: 13.434884 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oily, yellow liquid
• Melting Point: -44°C
• Boiling Point: 146-148 °C(lit.); 147-148°C
• Density: 1.7 g/mL at 25 °C(lit.); 1.70 g/ml; 1.72 g/cm^3
• Refractive Index: n20/D 1.537(lit.)
• Vapor Pressure: 0.4 kPa (at 20 °C); 2.02 psi ( 20 °C)
• Vapor Density: 6.41 (vs air)
• Partition Coefficient: 3.47 (estimated)
• Odor: disagreeable, acrid odor

Safety Information

• RTECS: PB0370000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1670
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 23/24/25-34-52/53; R21 R25 R26 R34
• Safety Statements: 7/9-26-36/37/39-45-61; S25 S28 S36/37/39 S45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• NFPA704:
  

  0

  3

  2
• GHS Hazard statements: H301 + H311-H314-H330
• GHS Precautionary statements: P260-P280-P284-P301 + P310-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 1670 6.1/PG 1

Product Information

• Purity: 96%; 99%
• Linear Formula: CCl3SCl

DETAILS

MP Biomedicals - 02156109

Purity: 96%
1 ml = approx. 1.70 g

Sigma Aldrich - 332895

Packaging
25 g in glass bottle