Acetic acid, 2-[[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]thio]-

Base Information

• Chemical Name: Acetic acid, 2-[[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]thio]-
• CAS No.: 133961-81-6
• Molecular Formula: C₁₇H₁₅ClO₃S
• Molecular Weight: 334.823
• DSSTox Substance ID: DTXSID80369521
• Nikkaji Number: J3.210.983G
• ChEMBL ID: CHEMBL550259
• Mol file: 133961-81-6.mol

Synonyms:133961-81-6;Acetic acid, 2-[[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]thio]-;2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid;CHEMBL550259;2-(3-(4-Chlorophenyl)-3-oxo-1-phenylpropylthio)acetic acid;Acetic acid, [[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]thio]- (9CI);[[3-(4-Chlorophenyl)-3-oxo-1-phenylpropyl]thio]acetic acid;PS46;SCHEMBL2550325;DTXSID80369521;GKJHKTABFYRMPR-UHFFFAOYSA-N;BDBM50321382;CCG-56261;SR-01000645230-1;2-(3-(4-chlorophenyl)-3-oxo-1-phenylpropylthio)aceticacid;[[1-Phenyl-3-oxo-3-(4-chlorophenyl)propyl]thio]acetic acid;Acetic acid,2-[[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]thio]-

Chemical Property of Acetic acid, 2-[[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]thio]-

Chemical Property:

• PSA: 79.67000
• LogP: 4.47190
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 334.0430432
• Heavy Atom Count: 22
• Complexity: 374

Purity/Quality:

≥95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(CC(=O)C2=CC=C(C=C2)Cl)SCC(=O)O

Technology Process of Acetic acid, 2-[[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]thio]-

There total 3 articles about Acetic acid, 2-[[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]thio]- 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: 68.1%

mercaptoacetic acid (68-11-1) + 4'-chlorochalcone (956-02-5) → [3-(4-Chloro-phenyl)-3-oxo-1-phenyl-propylsulfanyl]-acetic acid (133961-81-6)

Guidance literature:

In toluene; for 6h; Heating;

DOI:10.1007/BF00815173

Reference yield:

disodium thioglycolate (367-51-1,16023-01-1,36722-22-2) + (trans)-2,3-dibromo-1-(4-chlorophenyl)-3-phenylpropan-1-one → [3-(4-Chloro-phenyl)-3-oxo-1-phenyl-propylsulfanyl]-acetic acid (133961-81-6)

Guidance literature:

In ethanol; at 20 ℃; for 4h;

DOI:10.1080/10426500008043683

Reference yield:

→ [3-(4-Chloro-phenyl)-3-oxo-1-phenyl-propylsulfanyl]-acetic acid (133961-81-6)

Guidance literature:

upstream raw materials:

mercaptoacetic acid

4'-chlorochalcone

disodium thioglycolate

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