2,4-Dimethoxy-6-[(phenylsulfanyl)methyl]benzoic acid

Base Information

• Chemical Name: 2,4-Dimethoxy-6-[(phenylsulfanyl)methyl]benzoic acid
• CAS No.: 70719-39-0
• Molecular Formula: C16H16O4S
• Molecular Weight: 304.367
• DSSTox Substance ID: DTXSID70499129
• Wikidata: Q82349648
• Mol file: 70719-39-0.mol

Synonyms:70719-39-0;2,4-Dimethoxy-6-[(phenylsulfanyl)methyl]benzoic acid;DTXSID70499129

Chemical Property of 2,4-Dimethoxy-6-[(phenylsulfanyl)methyl]benzoic acid

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 304.07693016
• Heavy Atom Count: 21
• Complexity: 330

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC(=C(C(=C1)OC)C(=O)O)CSC2=CC=CC=C2

Technology Process of 2,4-Dimethoxy-6-[(phenylsulfanyl)methyl]benzoic acid

There total 2 articles about 2,4-Dimethoxy-6-[(phenylsulfanyl)methyl]benzoic 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: 45.0%

5,7-dimethoxyphthalide (3465-69-8) + thiophenol (108-98-5) → 2,4-Dimethoxy-6-phenylsulfanylmethyl-benzoic acid (70719-39-0)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 150 ℃; for 12h; Inert atmosphere;

DOI:10.1002/chem.200901373

Reference yield:

methyl 2,4-dimethoxy-6-<(phenylthio) methyl>-benzoate (70719-51-6) → 2,4-Dimethoxy-6-phenylsulfanylmethyl-benzoic acid (70719-39-0)

Guidance literature:

With potassium hydroxide; In ethanol;

DOI:10.1016/S0040-4020(01)90012-2

Reference yield: 89.0%

5-<2-(But-3-enyl)-1,3-dioxolan-2-yl>pentan-2-ol (139219-42-4) + 2,4-Dimethoxy-6-phenylsulfanylmethyl-benzoic acid (70719-39-0) → 1-Methyl-5-oxonon-8-enyl 2,4-Dimethoxy-6-(phenylthiomethyl)benzoate (139219-43-5)

Guidance literature:

With tributyl-amine; 2-chloro-1-methyl-pyridinium iodide; In dichloromethane; Heating;

upstream raw materials:

methyl 2,4-dimethoxy-6-<(phenylthio) methyl>-benzoate

5,7-dimethoxyphthalide

thiophenol

Downstream raw materials:

1-Methyl-5-oxonon-8-enyl 2,4-Dimethoxy-6-(phenylthiomethyl)benzoate

2,4-Dimethoxy-6-phenylsulfanylmethyl-benzoyl chloride

4-<2-(4-iodobutyl)-1,3-dioxalan-2-yl>-1-methylbutyl-2,4-dimethoxy-6-<(phenylthio) methyl> benzoate

2,4-Dimethoxy-6-phenylsulfanylmethyl-benzoic acid 9-hydroxy-1-methyl-5-oxo-nonyl ester