Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate

Basic Information

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CAS Number

7396-41-0

Molecular Formula

C7H6O4S3

Molecular Weight

250.32 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

85.0 to 90.0 deg-C

Boiling Point

362.5±52.0 °C at 760 mmHg

Density

1.6±0.1 g/cm3

Flash Point

173.0±30.7 °C

Vapor Pressure

0.0±0.8 mmHg at 25°C

SMILES

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COC(=O)C1=C(SC(=S)S1)C(=O)OC

InChI

InChI=1S/C7H6O4S3/c1-10-5(8)3-4(6(9)11-2)14-7(12)13-3/h1-2H3

InChIKey

UZKKFHMMXWDIPD-UHFFFAOYSA-N

LogP

2.1122900000000002

Topological Polar Surface Area

52.60000000000001 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

304

Safety Information

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Hazard Statement

Synonyms & References

English

Dimethyl 1,3-Dithiole-2-thione-4,5-dicarboxylate
DTXSID00338259
Maybridge4_001834
SR-01000601863-2
4,5-bis(methylcarboxy)-1,3-dithiole-2-thione
1,3-DITHIOLE-2-THIONE-4,5-DICARBOXYLICACIDDIMETHYLESTER
1,3-Dithiole-2-thione-4,5-dicarboxylic Acid Dimethyl Ester
dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate
BRD-K17372597-001-01-6
NCGC00038947-02
D89997
Q27186525
NCGC00177208-01
AKOS001023175
dimethyl 1,3-dithiol-2-thion-4,5-dicarboxylate
HMS2472H19
CS-0204788
MFCD00142532
Dimethyl 1,3-dithiol-2-thione-4,5-dicarboxylate
ATROPINEN-OXIDEHYDROCHLORIDE
CCG-43180
2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid dimethyl ester
7396-41-0
HMS1526D08
MLS000055712
2-thioxo-1,3-dithiole-4,5-dicarboxylic acid dimethyl ester
BS-23526
cid_547914
Z56796173
CHEMBL1371315
Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate, 98%

MDL Number

MFCD00142532

Customs Code

2930909090

FAQ

What regulatory guidelines apply to Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate (CAS: 7396-41-0)?

Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate (CAS: 7396-41-0) falls under various regulatory guidelines including GHS classification, REACH regulations, and FDA/EPA requirements. It is classified as a hazardous chemical due to its reactive and corrosive properties. Companies handling this compound must comply with OSHA and DOT regulations for safety data sheets and worker training. Additionally, REACH requires documentation of the substance's identification, safety measures, and environmental impact.

Are there alternatives to Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate (CAS: 7396-41-0) in synthesis?

While Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate (CAS: 7396-41-0) is used in specific applications, alternatives include other thioether compounds like 2-thio-1,3-dithiol-4,5-dicarboxylic acid and related analogs. Isomers such as 1,3-dithiole-2-thione and 2-thioxo-1,3-dithiole-4,5-dicarboxylic anhydride are also considered. In synthesis, researchers often opt for these analogs due to their availability or better reactivity, but it's important to consider the specific requirements of the reaction and safety aspects.

What is the market or research trend for Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate (CAS: 7396-41-0)?

The market for Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate (CAS: 7396-41-0) is niche but growing, particularly in pharmaceutical and chemical research. Recent trends show increasing interest in its use as a precursor in organic synthesis and as a functional group in medicinal chemistry. Research is focusing on the compound's potential in drug development and material science, with a focus on its reactivity and stability. However, due to its hazardous nature, safety and regulatory compliance are critical factors in its market acceptance.

How should waste containing Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate (CAS: 7396-41-0) be handled?

Waste containing Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate (CAS: 7396-41-0) should be managed according to hazardous waste regulations. Proper collection should involve containment in leak-proof containers and labeling with appropriate warnings. For disposal, incineration is a common method, but professional waste disposal services are recommended due to the compound's corrosive properties. Environmental protection measures include ensuring against spills and maintaining a safe working environment. It's crucial to follow local regulations and consult environmental health and safety guidelines for specific disposal procedures.