Metolachlor ethanesulfonic acid

Base Information

• Chemical Name: Metolachlor ethanesulfonic acid
• CAS No.: 171118-09-5
• Molecular Formula: C15H23NO5S
• Molecular Weight: 351.39400
• European Community (EC) Number: 812-484-8
• UNII: 25I8391P98
• DSSTox Substance ID: DTXSID1037567
• Nikkaji Number: J712.443K
• Wikidata: Q27157093
• Mol file: 171118-09-5.mol

Synonyms:Metolachlor esa;171118-09-5;Metolachlor ethanesulfonic acid;Metolachlor-ESA;UNII-25I8391P98;Metolachlor ESA Na-salt, Pestanal;2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethanesulfonic acid;25I8391P98;DTXSID1037567;2-((2-Ethyl-6-methylphenyl)(2-methoxy-1-methylethyl)amino)-2-oxoethanesulfonic acid;Ethanesulfonic acid, 2-((2-ethyl-6-methylphenyl)(2-methoxy-1-methylethyl)amino)-2-oxo-;metolachlor TP2;2-[(2-ethyl-6-methylphenyl)(2-methoxy-1-methylethyl)amino]-2-oxoethanesulfonic acid;Ethanesulfonic acid, 2-[(2-ethyl-6-methylphenyl)(2-methoxy-1-methylethyl)amino]-2-oxo-;metolachlor ethane sulfonic acid;DTXCID9017567;CHEBI:83679;CGA-354743 FREE ACID;Tox21_303740;NCGC00356997-01;CAS-171118-09-5;METOLACHLOR ETHANESULFONIC ACID (ESA);Q27157093;2-[(2-Ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethane-1-sulfonic acid;2-[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid

Chemical Property of Metolachlor ethanesulfonic acid

Chemical Property:

• Melting Point: >66°C (dec.)
• PKA: -0.44±0.50(Predicted)
• PSA: 95.12000
• Density: 1.243±0.06 g/cm3(Predicted)
• LogP: 2.55130
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly), Water (Slightly)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 329.12969401
• Heavy Atom Count: 22
• Complexity: 459

Purity/Quality:

99% ^*data from raw suppliers

MetolachlorESA ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C
• Uses: Metolachlor ESA is a synthetic herbicide that belongs to the chloroacetanelide. It is commonly used in agriculture.

Technology Process of Metolachlor ethanesulfonic acid

There total 1 articles about Metolachlor ethanesulfonic 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:

2-chloro-6'-ethyl-N-(2-methoxy-1-methylethyl)acet-o-toluidide (51218-45-2) → 2-[(2-ethyl-6-methylphenyl)(2-methoxy-1-methylethyl)amino]-2-oxoethanesulfonic acid (171118-09-5)

Guidance literature:

With sodium sulfite; In ethanol; for 4h; Heating;

DOI:10.1021/es9503600

upstream raw materials:

2-chloro-6'-ethyl-N-(2-methoxy-1-methylethyl)acet-o-toluidide

Refernces

• 1、 Aga,Thurman,Yockel,Zimmerman,Williams. "Identification of a new sulfonic acid metabolite of metolachlor in soil". . p. 592 - 597. Retrieved 2007/10/03.