(chlorosulfanyl)(methoxy)methanone

• ChemBase ID: 149645
• Molecular Formular: C2H3ClO2S
• Molecular Mass: 126.56202
• Monoisotopic Mass: 125.95422802
• SMILES: COC(=O)SCl
• Canonical SMILES: COC(=O)SCl
• InChI: InChI=1S/C2H3ClO2S/c1-5-2(4)6-3/h1H3
• InChIKey: TXJXPZVVSLAQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (chlorosulfanyl)(methoxy)methanone
• IUPAC Traditional name: (chlorosulfanyl)(methoxy)methanone
• Synonyms: S-Chloro O-methyl thiocarbonate; Methoxycarbonylsulfenyl chloride; S-氯 O-硫代碳酸甲酯; 甲氧基羰基磺酰氯

Database IDs

• CAS Number: 26555-40-8
• EC Number: 247-801-3
• MDL Number: MFCD00013648
• Beilstein Number: 1849908
• PubChem SID: 162243808; 24862075
• PubChem CID: 123417

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5236737
• LogD (pH = 7.4): 1.5236737
• Log P: 1.5236737
• Molar Refractivity: 25.9193 cm^3
• Polarizability: 10.337687 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-134 °C(lit.); 73-74°C/100mm
• Flash Point: 129.2 °F; 54 °C; 54°C(129°F)
• Density: 1.398; 1.399 g/mL at 25 °C(lit.)
• Refractive Index: 1.4820; n20/D 1.481(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3OCOSCl

DETAILS

Sigma Aldrich - 359408

Packaging
1, 5 mL in glass bottle

REFERENCES

• Reacts with arenes under Friedel-Crafts conditions to give S-aryl thiocarbonates, thus providing a method for the introduction of the thiol group into an aromatic ring: Z. Chem., 17, 411 (1977).
• Reaction of the same intermediate with KO-t-Bu provides a route to trisulfides. Cyclic trisulfides can also be prepared: J. Org. Chem., 44, 4144 (1979).
• Reagent for the preparation of unsymmetrical disulfides, by successive reaction with different thiols: Helv. Chim. Acta, 56, 1370 (1973):