4'-Methylsulfanyl-biphenyl-3-carboxylic acid

Base Information

• Chemical Name: 4'-Methylsulfanyl-biphenyl-3-carboxylic acid
• CAS No.: 728918-92-1
• Molecular Formula: C₁₄H₁₂O₂S
• Molecular Weight: 244.314
• European Community (EC) Number: 673-770-4
• DSSTox Substance ID: DTXSID40375007
• Wikidata: Q82163559
• ChEMBL ID: CHEMBL4175392
• Mol file: 728918-92-1.mol

Synonyms:728918-92-1;4'-Methylsulfanyl-biphenyl-3-carboxylic acid;3-(4-methylsulfanylphenyl)benzoic Acid;4'-(Methylthio)biphenyl-3-carboxylic acid;4'-(Methylthio)-[1,1'-biphenyl]-3-carboxylic acid;4'-(methylsulfanyl)[1,1'-biphenyl]-3-carboxylic acid;CHEMBL4175392;DTXSID40375007;3-(4-methylthiophenyl)benzoic acid;AKOS004118945;NCGC00374167-01;BS-23180;BB 0223691;CS-0206721;4'-(Methylsulfanyl)biphenyl-3-carboxylic acid;4-METHYLSULFANYL-BIPHENYL-3-CARBOXYLICACID;4'-(Methylthio)-[1,1'-biphenyl]-3-carboxylicacid;4'-(METHYLSULFANYL)-[1,1'-BIPHENYL]-3-CARBOXYLIC ACID;4 inverted exclamation marka-(Methylthio)[1,1 inverted exclamation marka-biphenyl]-3-carboxylic acid

Chemical Property of 4'-Methylsulfanyl-biphenyl-3-carboxylic acid

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 244.05580079
• Heavy Atom Count: 17
• Complexity: 259

Purity/Quality:

97% ^*data from raw suppliers

4'-(Methylthio)-[1,1'-biphenyl]-3-carboxylicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=CC=C(C=C1)C2=CC(=CC=C2)C(=O)O

Technology Process of 4'-Methylsulfanyl-biphenyl-3-carboxylic acid

There total 2 articles about 4'-Methylsulfanyl-biphenyl-3-carboxylic acid 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: 91.0%

m-bromobenzoic acid (585-76-2) + (4-thiomethoxyphenyl)boronic acid (98546-51-1) → 4'-methylthiobiphenyl-3-carboxylic acid (728918-92-1)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium phosphate; In tetrahydrofuran; at 75 ℃; for 18h; Inert atmosphere;

DOI:10.1016/j.ejmech.2017.12.085

Reference yield: 84.0%

potassium 3-carboxyphenyltrifluoroborate + (4-bromophenyl)thioanisole (104-95-0) → 4'-methylthiobiphenyl-3-carboxylic acid (728918-92-1)

Guidance literature:

With {2,6-bis[(di-1-piperidinylphosphino)amino]phenyl}palladium(II) chloride; potassium carbonate; In 1,4-dioxane; water; butan-1-ol; at 100 ℃; for 6h;

DOI:10.1002/adsc.200900848

upstream raw materials:

(4-bromophenyl)thioanisole

m-bromobenzoic acid

(4-thiomethoxyphenyl)boronic acid