5-Chloro-4-methyl-1,2,3-thiadiazole

Base Information

• Chemical Name: 5-Chloro-4-methyl-1,2,3-thiadiazole
• CAS No.: 53645-99-1
• Molecular Formula: C₃H₃ClN₂S
• Molecular Weight: 134.589
• Hs Code.: 2934999090
• European Community (EC) Number: 871-473-6
• DSSTox Substance ID: DTXSID20363144
• Wikidata: Q82146724
• Mol file: 53645-99-1.mol

Synonyms:5-chloro-4-methyl-1,2,3-thiadiazole;53645-99-1;5-chloro-4-methylthiadiazole;TRIACSINC;SCHEMBL231862;DTXSID20363144;MFCD00202055;AKOS005070607;5E-310S;CS-0453368;FT-0680436;EN300-111903;A829702;J-517365

Chemical Property of 5-Chloro-4-methyl-1,2,3-thiadiazole

Chemical Property:

• Vapor Pressure: 0.95mmHg at 25°C
• Melting Point: 56-58 °C
• Refractive Index: 1.566
• Boiling Point: 185.6 °C at 760 mmHg
• PKA: -4.97±0.32(Predicted)
• Flash Point: 66 °C
• PSA: 54.02000
• Density: 1.438 g/cm³
• LogP: 1.49990
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 133.9705470
• Heavy Atom Count: 7
• Complexity: 70

Purity/Quality:

98%min ^*data from raw suppliers

5-chloro-4-methyl-1,2,3-thiadiazole ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(SN=N1)Cl

Technology Process of 5-Chloro-4-methyl-1,2,3-thiadiazole

There total 3 articles about 5-Chloro-4-methyl-1,2,3-thiadiazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 43.0%

N'-isopropylidenehydrazinecarboxylic acid ethyl ester (6637-60-1) → 4-methyl-1,2,3-thiadiazole (18212-62-9) + 5-chloro-4-methyl-1,2,3-thiadiazole (53645-99-1)

Guidance literature:

With thionyl chloride;

DOI:10.1055/s-2006-951552

Reference yield:

N'-[2-Chloro-1-methyl-eth-(Z)-ylidene]-hydrazinecarboxylic acid ethyl ester → 1,2,3-thiadiazol-4-ylmethyl chloride + 5-chloro-4-methyl-1,2,3-thiadiazole (53645-99-1)

Guidance literature:

With thionyl chloride; In 1,2-dichloro-ethane; for 24h; Yield given. Yields of byproduct given. Title compound not separated from byproducts; Ambient temperature;

Reference yield:

1-chloro-propan-2-one semicarbazone (53646-01-8) → 5-chloro-4-methyl-1,2,3-thiadiazole (53645-99-1)

Guidance literature:

With thionyl chloride;

DOI:10.1002/jhet.5570110314

upstream raw materials:

1-chloro-propan-2-one semicarbazone

N'-isopropylidenehydrazinecarboxylic acid ethyl ester

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