2-(4-Chlorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

Base Information

• Chemical Name: 2-(4-Chlorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
• CAS No.: 20932-04-1
• Molecular Formula: C10H5 Cl N4 O2
• Molecular Weight: 248.628
• Hs Code.: 2933699090
• DSSTox Substance ID: DTXSID30377277
• Wikidata: Q82166440
• Mol file: 20932-04-1.mol

Synonyms:20932-04-1;2-(4-chlorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile;2-(4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile;Oprea1_651914;DTXSID30377277;MFCD01316193;AKOS005070603;SB73519;CS-0336485;FT-0680460;5N-919;J-505949

Chemical Property of 2-(4-Chlorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

Chemical Property:

• Melting Point: 220-224oC
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 91.54000
• Density: 1.57g/cm³
• LogP: 0.44588
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 248.0101031
• Heavy Atom Count: 17
• Complexity: 431

Purity/Quality:

97% ^*data from raw suppliers

2-(4-Chlorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1N2C(=O)NC(=O)C(=N2)C#N)Cl

Technology Process of 2-(4-Chlorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

There total 4 articles about 2-(4-Chlorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile 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: 67.21%

ethyl (Z)-(2-cyano-2-(2-(4-chlorophenyl)hydrazono)-2-cyanoacetyl)carbamate (123822-72-0) → 2-(4-chlorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile (20932-04-1)

Guidance literature:

With sodium acetate; acetic acid; for 2h; Reflux;

DOI:10.1016/j.ejmech.2016.04.062

Reference yield:

4-chloro-aniline (106-47-8) → 2-(4-chlorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile (20932-04-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium nitrite; hydrogenchloride / water / 0.5 h / 0 °C

1.2: 2 h / 0 °C

2.1: acetic acid; sodium acetate / 2 h / Reflux

With hydrogenchloride; sodium acetate; acetic acid; sodium nitrite; In water;

DOI:10.1016/j.ejmech.2016.04.062

Reference yield:

N-<(4-Chlor-phenyl-hydrazono)-cyan-acetyl>-carbamidsaeure-ethylester (30615-97-5) → 2-(4-chlorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile (20932-04-1)

Guidance literature:

With sodium acetate; acetic acid; for 2h; Reflux;

DOI:10.1016/j.ejmech.2020.112244

upstream raw materials:

ethyl (Z)-(2-cyano-2-(2-(4-chlorophenyl)hydrazono)-2-cyanoacetyl)carbamate

4-chloro-aniline

N-<(4-Chlor-phenyl-hydrazono)-cyan-acetyl>-carbamidsaeure-ethylester

Downstream raw materials:

2-(4-chlorophenyl)-4-methyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

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