Simetryn

Base Information

• Chemical Name: Simetryn
• CAS No.: 1014-70-6
• Molecular Formula: C8H15N5S
• Molecular Weight: 213.307
• Hs Code.: 29336990
• European Community (EC) Number: 213-801-7
• NSC Number: 163051
• UNII: 036180247V
• DSSTox Substance ID: DTXSID8037596
• Nikkaji Number: J3.657I
• Wikidata: Q27116345
• Metabolomics Workbench ID: 55054
• ChEMBL ID: CHEMBL1888800
• Mol file: 1014-70-6.mol

Synonyms:N,N'-Diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine;simetryn

Chemical Property of Simetryn

Chemical Property:

• Appearance/Colour: Whitish crystals
• Vapor Pressure: 2.17E-06mmHg at 25°C
• Melting Point: 82-83 °C
• Refractive Index: 1.566
• Boiling Point: 393.2 °C at 760 mmHg
• PKA: 4.05±0.10(Predicted)
• Flash Point: 191.6 °C
• PSA: 88.03000
• Density: 1.18 g/cm³
• LogP: 1.60310
• Storage Temp.: 0-6°C
• Water Solubility.: 0.45g/L(room temperature)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 213.10481667
• Heavy Atom Count: 14
• Complexity: 143

Purity/Quality:

99% ^*data from raw suppliers

Simetryn ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, N
• Hazard Codes: Xn;N,N,Xn
• Statements: 22-50/53-R50/53-R22
• Safety Statements: 2-60-61-S61-S60-S2

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCNC1=NC(=NC(=N1)SC)NCC
• Description: Simetryne is a white crystal, easily soluble in methanol, ethanol, chloroform and other organic solvents; its solubility in water is 450mg/L at 22°C. It is easily decomposed in case of acid, alkali or high temperature. It is a selective, systemic and transmissible triazepine herbicide, which can be absorbed through the roots and leaves of weeds, and transmitted to the whole body of the plant, inhibiting the photosynthesis of weeds, and causing the leaves to die due to lack of greenness and yellowing.
• Uses: Simetyrn is an methylthiotriazine based herbicide used in rice paddy. Herbicide. Simetryne is mainly used in paddy field to prevent barnyardgrass, ox hair grass, sagebrush, Alisma, wild cigu, mother grass, Xiaoci grass, etc. It can be used in combination with salamander and butachlor to expand the herbicide spectrum and can also be used for corn. , soybean, wheat, peanut, cotton and other weeding.

Technology Process of Simetryn

There total 3 articles about Simetryn 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%

Simazine (122-34-9) + carbonic acid dimethyl ester (616-38-6) → 2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine (1014-70-6)

Guidance literature:

With potassium tert-butylate; palladium diacetate; triphenylphosphine; potassium thioacetate; In dimethyl sulfoxide; at 120 ℃; for 12h; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.orglett.8b02677

Reference yield:

2,4,6-tris(methylthio)-1,3,5-triazine (5759-58-0) + ethylamine (75-04-7,85404-22-4) → 2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine (1014-70-6)

Guidance literature:

With ethanol; at 140 ℃;

Reference yield:

→ 2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine (1014-70-6)

Guidance literature:

upstream raw materials:

2,4,6-tris(methylthio)-1,3,5-triazine

ethylamine

Simazine

carbonic acid dimethyl ester

Refernces

• 1、 -. "Methyl aryl thioether compound, and synthetic method and applications thereof". Paragraph 0167; 0168; 0169. . Retrieved 2017/07/21.
• 2、 -. "Agrochemical formulations for water surface application". . . Retrieved 2008/06/13.