trans-Diallate

Base Information

• Chemical Name: trans-Diallate
• CAS No.: 2303-16-4
• Molecular Formula: C10H17 Cl2 N O S
• Molecular Weight: 270.223
• Hs Code.: 29302000
• European Community (EC) Number: 218-961-1
• UN Number: 2902,2992
• UNII: 3136UV049F
• DSSTox Substance ID: DTXSID3058327
• Nikkaji Number: J62.069F
• Wikidata: Q27256004
• Mol file: 2303-16-4.mol

Synonyms:Avadex;di-allate;di-allate, (E)-isomer;di-allate, (Z)-isomer;diallate

Chemical Property of trans-Diallate

Chemical Property:

• Appearance/Colour: CLEAR COLORLESS TO PALE YELLOW LIQUID
• Vapor Pressure: 0.000791mmHg at 25°C
• Melting Point: 25-30oC
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 306°Cat760mmHg
• PKA: -1.63±0.70(Predicted)
• Flash Point: 138.9°C
• PSA: 45.61000
• Density: 1.18g/cm³
• LogP: 4.27740
• Storage Temp.: 0-6°C
• Water Solubility.: 40mg/L(room temperature)
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 269.0407907
• Heavy Atom Count: 15
• Complexity: 234
• Transport DOT Label: Poison

Purity/Quality:

98% ^*data from raw suppliers

Diallate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,N
• Statements: 22-40-50/53
• Safety Statements: 25-36/37-60-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Pesticides -> Herbicides, Thiocarbamate
• Canonical SMILES: CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl
• Isomeric SMILES: CC(C)N(C(C)C)C(=O)SC/C(=C\Cl)/Cl
• Uses: Herbicide. Preemergent, selective herbicide used to control wild oats and blackgrass in barley, corn, flax, lentils, peas, potatoes, soybeans and sugar beets. Diallate is a pesticide used to treat fruits and vegetables. Environmental wastewater pollutant.Environmental toxin on US EPA Toxic Release Inventory list (TRI) list.

Technology Process of trans-Diallate

There total 2 articles about trans-Diallate 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:

1,2,3-trichloropropene (96-19-5) + carbon oxide sulfide (463-58-1) + diisopropylamine (108-18-9) → di-allate (2303-16-4)

Guidance literature:

With sodium hydroxide; tetrabutylammomium bromide; Yield given. Multistep reaction; 1.) water, 0-5 deg C, 30 min, 2.) toluene, 20-30 deg C, 2-3 h;

DOI:10.1055/s-1981-29546

Reference yield:

→ di-allate (2303-16-4)

Guidance literature:

COS, Amin;

Reference yield:

di-allate (2303-16-4) → isopropylamine (75-31-0)

Guidance literature:

aluminium; In water; acetonitrile; Product distribution; Irradiation; influence of aluminum foil;;

DOI:10.1021/ac00154a007

upstream raw materials:

1,2,3-trichloropropene

carbon oxide sulfide

diisopropylamine

Downstream raw materials:

isopropylamine

Refernces