2-Trifluoromethyl-terephthalonitrile

Base Information

• Chemical Name: 2-Trifluoromethyl-terephthalonitrile
• CAS No.: 1483-44-9
• Molecular Formula: C9H3F3N2
• Molecular Weight: 196.13
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80475777
• Nikkaji Number: J3.388.356K
• Wikidata: Q82306554
• Mol file: 1483-44-9.mol

Synonyms:2-Trifluoromethyl-terephthalonitrile;1483-44-9;2,5-dicyanobenzotrifluoride;2-(Trifluoromethyl)terephthalonitrile;2-(trifluoromethyl)benzene-1,4-dicarbonitrile;MFCD04972802;SCHEMBL1003776;DTXSID80475777;DUUMYHFOWOROMS-UHFFFAOYSA-N;4-cyano-3-trifluoromethylbenzonitrile;AKOS006346546;CS-0312035;FT-0654630;A808759

Chemical Property of 2-Trifluoromethyl-terephthalonitrile

Chemical Property:

• Vapor Pressure: 0.00732mmHg at 25°C
• Melting Point: 113-114 °C (sublm)
• Refractive Index: 1.517
• Boiling Point: 295.092 °C at 760 mmHg
• Flash Point: 132.267 °C
• PSA: 47.58000
• Density: 1.37 g/cm³
• LogP: 2.44876
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 196.02483259
• Heavy Atom Count: 14
• Complexity: 303

Purity/Quality:

97% ^*data from raw suppliers

2-TRIFLUOROMETHYL-TEREPHTHALONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C#N)C(F)(F)F)C#N

Technology Process of 2-Trifluoromethyl-terephthalonitrile

There total 4 articles about 2-Trifluoromethyl-terephthalonitrile 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: 45.0%

terephthalonitrile (623-26-7) + Langlois reagent (2926-29-6) → 2-(trifluoromethyl)terephthalonitrile (1483-44-9)

Guidance literature:

With dipotassium peroxodisulfate; C₂₂H₂₀F₆N₄Ni⁽¹⁺⁾*BF₄^(1-); In dimethyl sulfoxide; for 24h; Irradiation;

DOI:10.1002/anie.202109953

Reference yield: 41.0%

terephthalonitrile (623-26-7) + iodopentafluorobenzene bis(trifluoroacetate) (14353-88-9) → 2-(trifluoromethyl)terephthalonitrile (1483-44-9)

Guidance literature:

With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; In acetonitrile; at 35 ℃; for 12h; Irradiation; Inert atmosphere;

DOI:10.1021/acscatal.7b03990

Reference yield:

terephthalonitrile (623-26-7) + trifluoroacetic acid (76-05-1) → 2-(trifluoromethyl)terephthalonitrile (1483-44-9)

Guidance literature:

With dipotassium peroxodisulfate; sulfuric acid; sodium carbonate; silver carbonate; In acetonitrile; at 120 ℃; for 10h; Reagent/catalyst; Solvent; Schlenk technique;

DOI:10.1021/ol503189j

upstream raw materials:

terephthalonitrile

trifluoroacetic acid

iodopentafluorobenzene bis(trifluoroacetate)

Langlois reagent