3,4-Dichloro-1,2,5-thiadiazole

Base Information

• Chemical Name: 3,4-Dichloro-1,2,5-thiadiazole
• CAS No.: 5728-20-1
• Molecular Formula: C2Cl2N2S
• Molecular Weight: 155.007
• Hs Code.: 29349990
• European Community (EC) Number: 227-232-7
• UNII: PE8RVW5SWM
• DSSTox Substance ID: DTXSID00205896
• Nikkaji Number: J225.119A
• Wikidata: Q72468297
• Mol file: 5728-20-1.mol

Synonyms:3,4-Dichloro-1,2,5-thiadiazole;5728-20-1;1,2,5-Thiadiazole, 3,4-dichloro-;C2Cl2N2S;MFCD00010072;3,4-dichloro-[1,2,5]thiadiazole;EINECS 227-232-7;AI3-61900;4,5-dichloro-2,1,3-thiadiazole;PE8RVW5SWM;dichloro-1,2,5-thiadiazole;C2-Cl2-N2-S;SCHEMBL1679672;DTXSID00205896;BBL027771;MFCD03792761;STK801437;AKOS005186885;3,4-bis(chloranyl)-1,2,5-thiadiazole;AS-13223;3,4-Dichloro-1,2,5-thiadiazole, 97%;CS-0071809;D3547;FT-0614217;FT-0701071;EN300-18669;1-Benzyl-4-methyl-pyrrolidine-3-carboxylicacid;F14865;A831366;W-105477;F0001-1496

Chemical Property of 3,4-Dichloro-1,2,5-thiadiazole

Chemical Property:

• Appearance/Colour: liquid
• Vapor Pressure: 3.47mmHg at 25°C
• Melting Point: 82-83 °C
• Refractive Index: 1.561
• Boiling Point: 157.999 °C at 760 mmHg
• PKA: -3.82±0.10(Predicted)
• Flash Point: 49.669 °C
• PSA: 54.02000
• Density: 1.737 g/cm³
• LogP: 1.84490
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Sensitive.: Hygroscopic
• Solubility.: Soluble in chloroform and methanol.
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 153.9159246
• Heavy Atom Count: 7
• Complexity: 62.7

Purity/Quality:

99.9% ^*data from raw suppliers

3,4-Dichloro-1,2,5-thiadiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1(=NSN=C1Cl)Cl
• Uses: 3,4-Dichloro-1,2,5-thiadiazole is a chlorinated thiadiazole that is a potent inhibitors of nitrification in soil. 3,4-Dichloro-1,2,5-thiadiazole is used as a building block in the preparaton of the β-adrenergic blocking agent, Timolol. 3,4-Dichloro-1,2,5-thiadiazole has been employed:as guest molecule to investigate solid-state 13C NMR spectra of inclusion compounds of 2,6-dimethyl-bicyclo[3.3.1]nonane-exo-2-exo-6-diol with small organic moleculesin preparation of [1,2,5]thiadiazol-3-yl-piperazine compounds 3,4-Dichloro-1,2,5-thiadiazole is a chlorinated thiadiazole that is a potent inhibitors of nitrification in soil. 3,4-Dichloro-1,2,5-thiadiazole is used as a building block in the preparaton of the β-adrenergic blocking agent, Timolol (T443700).

Technology Process of 3,4-Dichloro-1,2,5-thiadiazole

There total 6 articles about 3,4-Dichloro-1,2,5-thiadiazole 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: 78.0%

dichloroglyoxime (2038-44-0) → 3,4-dichloro-1,2,5-thiadiazole (5728-20-1)

Guidance literature:

With pyridine; disulfur dichloride; In acetonitrile; at -25 ℃; for 5h; Inert atmosphere; Reflux;

DOI:10.1016/j.tet.2014.06.096

Reference yield:

2-aminoacetonitrile (540-61-4) → 3,4-dichloro-1,2,5-thiadiazole (5728-20-1)

Guidance literature:

With disulfur dichloride; chlorine; In N,N-dimethyl-formamide;

DOI:10.1021/jo01284a040

Reference yield:

ethanedinitrile (460-19-5,25215-76-3) → 3,4-dichloro-1,2,5-thiadiazole (5728-20-1)

Guidance literature:

With disulfur dichloride; In N,N-dimethyl-formamide;

upstream raw materials:

ethanedinitrile

hexa-P-phenyl-P,P'-ethane-1,2-diyldiamino-bis-phosphonium; dichloride

2-aminoacetonitrile

dichloroglyoxime

Downstream raw materials:

3,4-diamino-1-thia-2,5-diazole

2-[4-(4-chloro-[1,2,5]-thiadiazol-3-yl)-piperazin-1-yl]-5-trifluoromethyl-7-(3,4,5-trifluoro-phenyl)-1H-benzoimidazole, trifluoroacetic acid salt

3-(4-benzylpiperidin-1-yl)-4-chloro-1,2,5-thiadiazole

ethanedinitrile

Refernces

• 1、 Konstantinova, Lidia S.,Knyazeva, Ekaterina A.,Obruchnikova, Natalia V.,Vasilieva, Nadezhda V.,Irtegova, Irina G.,Nelyubina, Yulia V.,Bagryanskaya, Irina Yu.,Shundrin, Leonid A.,Sosnovskaya, Zhanna Yu.,Zibarev, Andrey V.,Rakitin, Oleg A.. "1,2,5-Thiadiazole 2-oxides: Selective synthesis, structural characterization, and electrochemical properties". . p. 5558 - 5568. Retrieved 2015/03/30.