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EINECS 1806241-263-5
CAS No. 101831-37-2 Density 1.56 g/cm3
PSA 91.54000 LogP 3.53648
Solubility Almost insoluble in water Melting Point 548oC
Formula C17H9Cl3N4O2 Boiling Point N/A
Molecular Weight 407.643 Flash Point N/A
Transport Information N/A Appearance Yellowish or white powder
Safety 24/25 Risk Codes R36/37/38
Molecular Structure Molecular Structure of 101831-37-2 (Diclazuril) Hazard Symbols N/A

P 64433;2,6-Dichloro-.alpha.-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)- yl)benzeneacetonitrile;Benzeneacetonitrile, 2,6-dichloro-alpha-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)-;Benzeneacetonitrile,2,6-dichloro-R-(4-chlorophenyl)- 4-(4,5-dihydro-3,5-dioxo-1,2,4- triazin-2(3H)-yl)-;2-(4-chlorophenyl)-2-[2,6-dichloro-3-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile;2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile;Diclaznril;

Article Data 6

Diclazuril Specification

The Diclazuril with CAS registry number of 101831-37-2 is also known as 2,6-Dichloro-.alpha.-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)- yl)benzeneacetonitrile. The IUPAC name is 2-(4-Chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile. It belongs to product categories of Veterinaries. In addition, the formula is C17H9Cl3N4O2 and the molecular weight is 407.64. This chemical is a yellowish or white powder and almost insoluble in water. It is stable at normal temperature and pressure, and it should be sealed in cool, dry room away from oxidants at the temperature of 0-6 °C. Furthermore, this chemical can be used as anticoccidial drugs.

Physical properties about Diclazuril are: (1)ACD/LogP: 2.44; (2)ACD/LogD (pH 5.5): 2.27; (3)ACD/LogD (pH 7.4): 0.98; (4)ACD/BCF (pH 5.5): 28.28; (5)ACD/BCF (pH 7.4): 1.45; (6)ACD/KOC (pH 5.5): 340.11; (7)ACD/KOC (pH 7.4): 17.49; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.701; (12)Molar Refractivity: 100.72 cm3; (13)Molar Volume: 260.1 cm3; (14)Surface Tension: 60.3 dyne/cm; (15)Density: 1.56 g/cm3.

Preparation of Diclazuril: it is prepared by reaction of 2,6-dichloro-α-(4-chlorophenyl)-4-nitrophenyl acetonitrile. Firstly, 2-[3,5-dichloro-4-[(4-chlorophenyl) cyanomethyl] phenyl]-2,3,4,5-tetrahydro-3,5-1,2-dicarbonyl, 4- triazine-6-acid is generated by hydride reduction, coupling reaction, cyclization and hydrolysis with catalyst 5% platinum-carbon and solvent methanol. Then product is obtained by decarboxylation reaction with solvent mercaptoacetic acid at the temperature of 170 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl
2. InChI: InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)

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