2-[(2,3-Dichloro-4-methoxyphenyl)sulfanyl]-3-methylbutanoic acid

Base Information

• Chemical Name: 2-[(2,3-Dichloro-4-methoxyphenyl)sulfanyl]-3-methylbutanoic acid
• CAS No.: 83119-44-2
• Molecular Formula: C12H14Cl2O3S
• Molecular Weight: 309.213
• DSSTox Substance ID: DTXSID60579348
• Mol file: 83119-44-2.mol

Synonyms:83119-44-2;SCHEMBL10733033;DTXSID60579348;IAOKIBDGGBOBSX-UHFFFAOYSA-N;2-[(2,3-Dichloro-4-methoxyphenyl)sulfanyl]-3-methylbutanoic acid;alpha-(2,3-dichloro-4-methoxyphenylthio)isovaleric acid

Chemical Property of 2-[(2,3-Dichloro-4-methoxyphenyl)sulfanyl]-3-methylbutanoic acid

Chemical Property:

• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 308.0040709
• Heavy Atom Count: 18
• Complexity: 289

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)C(C(=O)O)SC1=C(C(=C(C=C1)OC)Cl)Cl

Technology Process of 2-[(2,3-Dichloro-4-methoxyphenyl)sulfanyl]-3-methylbutanoic acid

There total 4 articles about 2-[(2,3-Dichloro-4-methoxyphenyl)sulfanyl]-3-methylbutanoic 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: 80.0%

2-chloro-3-methylbutanoic acid (921-08-4) + 2,3-dichloro-4-methoxythiophenol (83119-51-1) → α-(2,3-dichloro-4-methoxyphenylthio)isovaleric acid (83119-44-2)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; for 0.5h;

DOI:10.1021/jm00395a020

Reference yield:

2-bromoisovaleric acid (10323-40-7,565-74-2) + 2,3-dichloro-4-methoxythiophenol (83119-51-1) → α-(2,3-dichloro-4-methoxyphenylthio)isovaleric acid (83119-44-2)

Guidance literature:

With hydrogenchloride; sodium hydride; Yield given. Multistep reaction; 1) DMF, 10 min; 2) room temp., 3 h;

DOI:10.1002/jhet.5570200406

Reference yield:

2,3-dichloroanisole (1984-59-4) → α-(2,3-dichloro-4-methoxyphenylthio)isovaleric acid (83119-44-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 83 percent / chlorosulfonic acid / 1 h / Ambient temperature

2: 88 percent / conc. sulfuric acid, zinc dust / H₂O / 16 h / Heating

3: 1) sodium hydride; 2) 3N HCl / 1) DMF, 10 min; 2) room temp., 3 h

With hydrogenchloride; chlorosulfonic acid; sulfuric acid; sodium hydride; zinc; In water;

DOI:10.1002/jhet.5570200406

upstream raw materials:

2-chloro-3-methylbutanoic acid

2,3-dichloro-4-methoxythiophenol

2-bromoisovaleric acid

2,3-dichloroanisole

Downstream raw materials:

2-<(2,3-dichloro-4-methoxy)phenylthio>-3-methylbutanol