Thiophanate

Base Information

• Chemical Name: Thiophanate
• CAS No.: 23564-06-9
• Deprecated CAS: 39300-54-4,37233-54-8,37359-51-6,37359-51-6
• Molecular Formula: C14H18 N4 O4 S2
• Molecular Weight: 370.453
• Hs Code.: 29309090
• European Community (EC) Number: 245-741-2
• NSC Number: 170810
• UN Number: 2588
• UNII: 5Q0Y96D5I8
• DSSTox Substance ID: DTXSID3034531
• Nikkaji Number: J20.160J
• Wikidata: Q27155716
• NCI Thesaurus Code: C76880
• ChEMBL ID: CHEMBL2103777
• Mol file: 23564-06-9.mol

Synonyms:Bis-Thioallophanate, Dimethylphenylene;Cercobin M 70;Cercobin M-70;Cercobin M70;Dimethylphenylene Bis Thioallophanate;Dimethylphenylene Bis-Thioallophanate;Mildothane;Thiophanate;Thiophanate Methyl;Thiophanate-Methyl

Chemical Property of Thiophanate

Chemical Property:

• Melting Point: 195(分解)oC
• Refractive Index: 1.6000 (estimate)
• Boiling Point: °Cat760mmHg
• PKA: 6.37±0.70(Predicted)
• Flash Point: °C
• PSA: 164.90000
• Density: 1.414g/cm³
• LogP: 3.50020
• Storage Temp.: 0-6°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 370.07694742
• Heavy Atom Count: 24
• Complexity: 434

Purity/Quality:

99% ^*data from raw suppliers

Thiophanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Pesticides -> Fungicides
• Canonical SMILES: CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC

Technology Process of Thiophanate

There total 2 articles about Thiophanate 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-diamino-benzene (95-54-5) + Ethoxycarbonyl isothiocyanate (16182-04-0) → thiophanate (23564-06-9)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; In ethyl acetate; at 20 ℃; for 5h;

DOI:10.1080/10426500490474905

Reference yield:

→ thiophanate (23564-06-9)

Guidance literature:

o-Phenylendiamin, EtO-CO-NH-CS-S-Ph, E., Δ;

Reference yield:

3-Benzoylpyridine (5424-19-1) + thiophanate (23564-06-9) → 2C12H9NO*C14H18N4O4S2

Guidance literature:

In water; acetonitrile; at 20 ℃; for 730.5h;

DOI:10.1016/j.molstruc.2011.10.004

upstream raw materials:

1,2-diamino-benzene

Ethoxycarbonyl isothiocyanate

Downstream raw materials:

C₁₂H₉NO*C₁₄H₁₈N₄O₄S₂

C₁₁H₈N₂O*C₁₄H₁₈N₄O₄S₂

C₁₀H₈N₂*C₁₄H₁₈N₄O₄S₂

Refernces

• 1、 -. "Iminooxy-substituted benzyl phenyl ethers, processes and intermediates for their preparation, compositions comprising them, and their use for controlling harmful fungi". . . Retrieved 2008/06/13.
• 2、 -. "Bisimino-substituted phenyl compounds and their use as pesticides". . . Retrieved 2008/06/13.