Propanoic acid, 3-[(4-bromophenyl)thio]-, 2-ethylhexyl ester

Base Information

• Chemical Name: Propanoic acid, 3-[(4-bromophenyl)thio]-, 2-ethylhexyl ester
• CAS No.: 881664-08-0
• Molecular Formula: C17H25BrO2S
• Molecular Weight: 373.354
• DSSTox Substance ID: DTXSID70469544
• Nikkaji Number: J2.299.890K
• Mol file: 881664-08-0.mol

Synonyms:Propanoic acid, 3-[(4-bromophenyl)thio]-, 2-ethylhexyl ester;881664-08-0;SCHEMBL15613462;DTXSID70469544

Chemical Property of Propanoic acid, 3-[(4-bromophenyl)thio]-, 2-ethylhexyl ester

Chemical Property:

• XLogP3: 6.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 11
• Exact Mass: 372.07586
• Heavy Atom Count: 21
• Complexity: 278

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)COC(=O)CCSC1=CC=C(C=C1)Br

Technology Process of Propanoic acid, 3-[(4-bromophenyl)thio]-, 2-ethylhexyl ester

There total 2 articles about Propanoic acid, 3-[(4-bromophenyl)thio]-, 2-ethylhexyl ester 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: 93.0%

2-Ethylhexyl acrylate (103-11-7) + para-bromobenzenethiol (106-53-6) → 3-(4-bromophenylsulfanyl)propionic acid 2-ethylhexyl ester (881664-08-0)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃; for 15h;

DOI:10.1021/jo052624z

Reference yield: 90.0%

2-ethylhexyl 3-sulfanylpropanoate (50448-95-8) + 1,4-bromoiodobenzene (589-87-7) → 3-(4-bromophenylsulfanyl)propionic acid 2-ethylhexyl ester (881664-08-0)

Guidance literature:

With tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In toluene; for 4h; Heating;

DOI:10.1021/jo052624z

Reference yield: 92.0%

3-(4-bromophenylsulfanyl)propionic acid 2-ethylhexyl ester (881664-08-0) + styrene (100-42-5,25038-60-2,25247-68-1,28213-80-1,28325-75-9,79637-11-9,9003-53-6) → 3-(4-styryl-phenylsulfanyl)propionic acid 2-ethylhexyl ester (881664-13-7)

Guidance literature:

With 1-methyl-pyrrolidin-2-one; tetrakis(triphenylphosphine) palladium⁽⁰⁾; N-ethyl-N,N-diisopropylamine; at 130 ℃; for 10h;

DOI:10.1021/jo052624z

upstream raw materials:

2-ethylhexyl 3-sulfanylpropanoate

1,4-bromoiodobenzene

2-Ethylhexyl acrylate

para-bromobenzenethiol

Downstream raw materials:

3-(4-styryl-phenylsulfanyl)propionic acid 2-ethylhexyl ester

3-(4-phenylethynyl-phenylsulfanyl)propionic acid 2-ethylhexyl ester

4-(fluorophenyl)phenylsulfane

4-biphenylthiol

Refernces