Molinate

Base Information

• Chemical Name: Molinate
• CAS No.: 2212-67-1
• Molecular Formula: C9H17NOS
• Molecular Weight: 187.306
• Hs Code.: 2933990017
• European Community (EC) Number: 218-661-0
• UN Number: 2902,2588
• UNII: 68N5G08DJQ
• DSSTox Substance ID: DTXSID6024206
• Nikkaji Number: J1.802C
• Wikidata: Q1943471
• Metabolomics Workbench ID: 67657
• ChEMBL ID: CHEMBL1865916
• Mol file: 2212-67-1.mol

Synonyms:hexahydro-1H-azepine-1-carbothioic acid S-ethyl ester;Ialan;Jalan;molinate;Ordram;S-ethyl 1-hexamethylenamino-thiocarbamate;S-ethyl 1-hexamethylenaminothiocarbamate;S-ethyl hexahydro-1H-azepine-1- carbothioate

Chemical Property of Molinate

Chemical Property:

• Appearance/Colour: Clear liquid
• Vapor Pressure: 0.00412mmHg at 25°C
• Melting Point: <25 °C
• Refractive Index: 1.511
• Boiling Point: 279.025 °C at 760 mmHg
• PKA: -1.22±0.20(Predicted)
• Flash Point: 122.55 °C
• PSA: 45.61000
• Density: 1.058 g/cm³
• LogP: 2.67340
• Storage Temp.: 0-6°C
• Water Solubility.: 0.08 g/100 mL
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 187.10308534
• Heavy Atom Count: 12
• Complexity: 142
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

Molinate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,N,Xn
• Hazard Codes: T,N,Xn
• Statements: 20/22-40-43-48/22-63-50/53-62
• Safety Statements: 36/37-46-60-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Pesticides -> Herbicides, Thiocarbamate
• Canonical SMILES: CCSC(=O)N1CCCCCC1
• Uses: Selective herbicide used to control the germination of annual grasses and broadleaved weeds in rice crops.

Technology Process of Molinate

There total 10 articles about Molinate 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: 98.4%

chloroethane (75-00-3) + sodium hexamethylenethiocarbamate → S-ethyl N-hexamethylenethiocarbamate (2212-67-1)

Guidance literature:

In water; at 70 ℃; for 0.333333h; in ultrasonic field;

Reference yield: 97.8%

→ S-ethyl N-hexamethylenethiocarbamate (2212-67-1)

Guidance literature:

Reference yield: 86.0%

hexamethylene imine (111-49-9) + carbon monoxide (201230-82-2) + ethyl iodide (75-03-6) → S-ethyl N-hexamethylenethiocarbamate (2212-67-1)

Guidance literature:

hexamethylene imine; carbon monoxide; With sulfur; In dimethyl sulfoxide; at 20 ℃; for 5h; under 760 Torr;

ethyl iodide; In dimethyl sulfoxide; at 20 ℃; for 1h;

DOI:10.1016/j.tet.2005.06.114

upstream raw materials:

hexamethylene imine

O-(1-chloroethyl) S-ethyl carbonothioate

chloroethane

carbon oxide sulfide

Downstream raw materials:

benzoic acid methyl ester

S-ethyl hexahydro-1H-azepine-1-carbothioate S,S-dioxide

Refernces

• 1、 Mizuno, Takumi,Iwai, Toshiyuki,Ishino, Yoshio. "Solvent-assisted thiocarboxylation of amines and alcohols with carbon monoxide and sulfur under mild conditions". . p. 9157 - 9163. Retrieved 2007/10/03.
• 2、 Zimmerman, Lisa J.,Valentine, Holly S.,Amarnath, Kalyani,Valentine, William M.. "Identification of a S-hexahydro-1H-azepine-1-carbonyl adduct produced by molinate on rat hemoglobin β2 and β3 chains in vivo". . p. 209 - 217. Retrieved 2007/10/03.