1,3-Benzenedicarbonitrile, 4-amino-2,5,6-trichloro-

Base Information

• Chemical Name: 1,3-Benzenedicarbonitrile, 4-amino-2,5,6-trichloro-
• CAS No.: 67205-44-1
• Molecular Formula: C8H2Cl3N3
• Molecular Weight: 246.4806
• DSSTox Substance ID: DTXSID20217496
• Nikkaji Number: J1.154.622F
• Wikidata: Q83094029
• ChEMBL ID: CHEMBL2377371

Synonyms:BRN 2852406;1,3-Benzenedicarbonitrile, 4-amino-2,5,6-trichloro-;67205-44-1;4-Amino-2,5,6-trichloro-1,3-benzenedicarbonitrile;C8H2Cl3N3;SCHEMBL8885104;C8-H2-Cl3-N3;CHEMBL2377371;DTXSID20217496;4-Amino-2,5,6-trichloroisophthalonitrile;LS-29671;4-amino-2,5,6-trichloro-benzene-1,3-dicarbonitrile

Chemical Property of 1,3-Benzenedicarbonitrile, 4-amino-2,5,6-trichloro-

Chemical Property:

• Vapor Pressure: 2.9E-06mmHg at 25°C
• Boiling Point: 389.2°Cat760mmHg
• Flash Point: 189.2°C
• Density: 1.67g/cm³
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 244.931430
• Heavy Atom Count: 14
• Complexity: 314

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)N

Technology Process of 1,3-Benzenedicarbonitrile, 4-amino-2,5,6-trichloro-

There total 3 articles about 1,3-Benzenedicarbonitrile, 4-amino-2,5,6-trichloro- 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: 87.0%

chlorothalonil (1897-45-6) + 2-(imidazolidin-2-ylidene)-1-(4-methoxyphenyl)ethan-1-one (107195-10-8) → 4-amino-2,5,6-trichloro-1,3-dicyanobenzene (67205-44-1) + 3-(p-methoxyphenyl)-5,6-dihydro-4H-imidazo<1,2-c><1,2,3>triazole (132111-54-7)

Guidance literature:

With sodium azide; In N,N-dimethyl-formamide; at 20 ℃; for 10h;

DOI:10.1016/j.bmcl.2010.06.141

Reference yield: 83.0%

chlorothalonil (1897-45-6) + 2-(imidazolidin-2-ylidene)-1-(p-tolyl)ethanone (82100-23-0) → 4-amino-2,5,6-trichloro-1,3-dicyanobenzene (67205-44-1) + 3-(p-methylbenzoyl)-5,6-dihydro-4H-imidazo<1,2-c><1,2,3>triazole (132111-55-8)

Guidance literature:

With sodium azide; In N,N-dimethyl-formamide; at 20 ℃; for 10h;

DOI:10.1016/j.bmcl.2010.06.141

Reference yield:

4-N-(1'-phenylethylamino)-2,5,6-trichloro-1,3-dicyanobenzene → 4-amino-2,5,6-trichloro-1,3-dicyanobenzene (67205-44-1)

Guidance literature:

With sulfuric acid; In methanol; for 0.166667h; Yield given; Ambient temperature;

DOI:10.1016/S0957-4166(99)00171-8

upstream raw materials:

chlorothalonil

2-(imidazolidin-2-ylidene)-1-(p-tolyl)ethanone

2-(imidazolidin-2-ylidene)-1-(4-methoxyphenyl)ethan-1-one

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