5-[(2-Chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

Base Information

• Chemical Name: 5-[(2-Chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• CAS No.: 321533-90-8
• Molecular Formula: C13H10ClF3N2OS
• Molecular Weight: 334.749
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID70378480
• Wikidata: Q82167975
• Mol file: 321533-90-8.mol

Synonyms:321533-90-8;5-[(2-Chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde;5-((2-Chlorobenzyl)thio)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde;5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde;2F-417S;SCHEMBL5340977;DTXSID70378480;ZBYWFEYHWDELQE-UHFFFAOYSA-N;MFCD00140828;AKOS005069989;CS-0333038;J-516037;5-(2-chlorobenzylthio)-1-methyl-3-(trifluoromethyl)-1h-pyrazole-4-carbaldehyde;5-{[(2-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

Chemical Property of 5-[(2-Chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

Chemical Property:

• Melting Point: 86-88°C
• PSA: 60.19000
• LogP: 4.19710
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 334.0154463
• Heavy Atom Count: 21
• Complexity: 372

Purity/Quality:

98%min ^*data from raw suppliers

5-(2-Chlorobenzylthio)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=C(C(=N1)C(F)(F)F)C=O)SCC2=CC=CC=C2Cl

Technology Process of 5-[(2-Chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

There total 1 articles about 5-[(2-Chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde 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: 96.0%

2-chlorobenzylthiol (39718-00-8) + 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (128455-62-9) → 5-(2-chlorobenzylsulfanyl)-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carboxaldehyde (321533-90-8)

Guidance literature:

With triethylamine; In 1,2-dichloro-ethane; at 20 - 80 ℃; for 14h;

Reference yield: 96.0%

5-(2-chlorobenzylsulfanyl)-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carboxaldehyde (321533-90-8) → [5-(2-chloro-benzylsulfanyl)-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylene]-hydrazine

Guidance literature:

With hydrazine; In ethanol; at 20 - 80 ℃; for 16h;

Reference yield: 94.0%

5-(2-chlorobenzylsulfanyl)-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carboxaldehyde (321533-90-8) → [5-(2-chloro-benzylsulfanyl)-1-methyl-3-trifluoromethyl-1H-pyrazol-4-yl]-methanol

Guidance literature:

5-(2-chlorobenzylsulfanyl)-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carboxaldehyde; With sodium tetrahydroborate; In methanol; at 20 ℃; for 2h;

With water; In methanol;

upstream raw materials:

2-chlorobenzylthiol

5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

Refernces

• 1、 Gilbert, Adam M.,Bursavich, Matthew G.,Lombardi, Sabrina,Georgiadis, Katy E.,Reifenberg, Erica,Flannery, Carl R.,Morris, Elisabeth A.. "5-((1H-Pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one inhibitors of ADAMTS-5". . p. 1189 - 1192. Retrieved 2007/10/03.