5-Chloro-2,4,6-trifluoroisophthalonitrile

Base Information

• Chemical Name: 5-Chloro-2,4,6-trifluoroisophthalonitrile
• CAS No.: 1897-50-3
• Molecular Formula: C8ClF3N2
• Molecular Weight: 216.55
• Hs Code.: 2926909090
• European Community (EC) Number: 828-267-6
• ChEMBL ID: CHEMBL2377369
• DSSTox Substance ID: DTXSID60474566
• Nikkaji Number: J60.977C
• Wikidata: Q72460066
• Mol file: 1897-50-3.mol

Synonyms:1897-50-3;5-chloro-2,4,6-trifluoroisophthalonitrile;5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile;1,3-Benzenedicarbonitrile, 5-chloro-2,4,6-trifluoro-;5-chloro-2,4,6-trifluoro-benzene-1,3-dicarbonitrile;starbld0016510;SCHEMBL1793668;CHEMBL2377369;DTXSID60474566;AMY17463;MFCD06658269;AKOS015889659;AS-68962;CS-0324088;FT-0633901;D92944;A813353;5-chloranyl-2,4,6-tris(fluoranyl)benzene-1,3-dicarbonitrile

Chemical Property of 5-Chloro-2,4,6-trifluoroisophthalonitrile

Chemical Property:

• Appearance/Colour: Yellow crystalline powder
• Vapor Pressure: 0.093mmHg at 25°C
• Melting Point: 109-110 °C
• Refractive Index: 1.518
• Boiling Point: 224.026 °C at 760 mmHg
• Flash Point: 89.288 °C
• PSA: 47.58000
• Density: 1.597 g/cm³
• LogP: 2.50066
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 215.9702102
• Heavy Atom Count: 14
• Complexity: 287

Purity/Quality:

97% ^*data from raw suppliers

5-Chloro-2,4,6-trifluoroisophthalonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(#N)C1=C(C(=C(C(=C1F)Cl)F)C#N)F

Technology Process of 5-Chloro-2,4,6-trifluoroisophthalonitrile

There total 3 articles about 5-Chloro-2,4,6-trifluoroisophthalonitrile 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: 85.0%

chlorothalonil (1897-45-6) → 5-chloro-2,4,6-trifluoroisophthalonitrile (1897-50-3)

Guidance literature:

With potassium fluoride; In N,N-dimethyl-formamide; for 0.166667h; Heating;

DOI:10.1039/b614368g

Reference yield: 70.0%

potassium fluoride (7789-23-3) + chlorothalonil (1897-45-6) → 5-chloro-2,4,6-trifluoroisophthalonitrile (1897-50-3)

Guidance literature:

In dimethyl sulfoxide; heating to 150-155°C, 3 h;

Reference yield:

→ 5-chloro-2,4,6-trifluoroisophthalonitrile (1897-50-3)

Guidance literature:

Tetrafluorisophthalonitril, 1) KF, DMF, Erhitzen, 2) H2O (Eis);

upstream raw materials:

chlorothalonil

potassium fluoride

Downstream raw materials:

1,2,3,4,5,6-Hexacyanobenzol

tetrabutyl ammonium fluoride

5-chloro-2,4,6-trifluoroisophthalic acid

5-chloro-2,4-difluoro-6-(1-(imidazolidin-2-ylidene)-2-oxopropyl)isophthalonitrile