2,5-Dichloroterephthalonitrile

Base Information

• Chemical Name: 2,5-Dichloroterephthalonitrile
• CAS No.: 1897-43-4
• Molecular Formula: C8H2 Cl2 N2
• Molecular Weight: 197.023
• Hs Code.: 2926907090
• European Community (EC) Number: 679-785-2
• DSSTox Substance ID: DTXSID90172386
• Nikkaji Number: J208.410D
• Wikidata: Q72468222
• ChEMBL ID: CHEMBL3248227
• Mol file: 1897-43-4.mol

Synonyms:2,5-Dichloroterephthalonitrile;1897-43-4;2,5-dichlorobenzene-1,4-dicarbonitrile;1,4-Benzenedicarbonitrile, 2,5-dichloro-;BRN 2448387;C8H2Cl2N2;2,5-Dichloro-1,4-benzenedicarbonitrile;1,4-Dichloro-2,5-dicyanobenzene;SCHEMBL145418;CHEMBL3248227;DTXSID90172386;Terephthalonitrile, 2,5-dichloro-;MFCD00059584;AKOS022645529;DS-9345;LS-29682;CS-0157901;D1734;FT-0732007;T70484;Terephthalonitrile, 2,5-dichloro- (7CI,8CI);A880443

Chemical Property of 2,5-Dichloroterephthalonitrile

Chemical Property:

• Vapor Pressure: 0.000164mmHg at 25°C
• Melting Point: 214 °C
• Boiling Point: 330.7°Cat760mmHg
• Flash Point: 153.6°C
• PSA: 47.58000
• Density: 1.48g/cm³
• LogP: 2.73676
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: slightly sol. in Acetone
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 195.9595035
• Heavy Atom Count: 12
• Complexity: 231

Purity/Quality:

98% ^*data from raw suppliers

2,5-Dichloroterephthalonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1Cl)C#N)Cl)C#N
• Uses: 2,5-Dichloroterephthalonitrile is a useful chemical compound in the synthesis of substituted 7,?7,?8,?8-?tetracyanoquinodimethanes.

Technology Process of 2,5-Dichloroterephthalonitrile

There total 1 articles about 2,5-Dichloroterephthalonitrile 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:

1,4-dichloro-2,5-dimethylbenzene (1124-05-6) → 2,5-dichloroterephthalonitrile (1897-43-4)

Guidance literature:

With ammonia; water; oxygen; at 400 ℃;

Reference yield: 86.0%

2,5-dichloroterephthalonitrile (1897-43-4) + tert-butyl 1,2,3,4-tetrahydroisoquinoline-2-carboxylate (138350-92-2) → tert-butyl 1-(2,5-dichloro-4-cyanophenyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate

Guidance literature:

With tris[2-phenylpyridinato-C₂,N]iridium(III); dipotassium hydrogenphosphate; triphenylsilanethiol; In N,N-dimethyl acetamide; at 20 ℃; Schlenk technique; Inert atmosphere; Irradiation;

DOI:10.1021/acs.orglett.6b02326

Reference yield: 78.0%

Benzophenone imine (1013-88-3) + 2,5-dichloroterephthalonitrile (1897-43-4) → C34H22N4

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate; In toluene; at 110 ℃; for 36h; Schlenk technique; Inert atmosphere;

DOI:10.1002/anie.201813075

upstream raw materials:

1,4-dichloro-2,5-dimethylbenzene

Downstream raw materials:

2,5-Dicyano-1,4-bis(tert-butyldicyanomethyl)benzol

2,5,7,7,8,8-hexacyanoquinodimethane

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