6-Phenyl-2-prop-2-ynylsulfanyl-4-trifluoromethyl-nicotinonitrile

Base Information

• Chemical Name: 6-Phenyl-2-prop-2-ynylsulfanyl-4-trifluoromethyl-nicotinonitrile
• CAS No.: 5809-04-1
• Molecular Formula: C16H9F3N2S
• Molecular Weight: 126.155
• DSSTox Substance ID: DTXSID10366109
• Wikidata: Q82151203
• ChEMBL ID: CHEMBL1443333

Synonyms:6-Phenyl-2-prop-2-ynylsulfanyl-4-trifluoromethyl-nicotinonitrile;5809-04-1;6-phenyl-2-prop-2-ynylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile;MLS000557773;CHEMBL1443333;DTXSID10366109;HMS2385B16;AKOS000575259;SMR000176520;SR-01000426816;SR-01000426816-1

Chemical Property of 6-Phenyl-2-prop-2-ynylsulfanyl-4-trifluoromethyl-nicotinonitrile

Chemical Property:

• Vapor Pressure: 1.4E-07mmHg at 25°C
• Boiling Point: 429.5°Cat760mmHg
• Flash Point: 213.5°C
• Density: 1.37g/cm³
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 318.04385396
• Heavy Atom Count: 22
• Complexity: 467

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CCSC1=C(C(=CC(=N1)C2=CC=CC=C2)C(F)(F)F)C#N

Technology Process of 6-Phenyl-2-prop-2-ynylsulfanyl-4-trifluoromethyl-nicotinonitrile

There total 3 articles about 6-Phenyl-2-prop-2-ynylsulfanyl-4-trifluoromethyl-nicotinonitrile 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: 30.0%

diazoacetic acid ethyl ester (623-73-4) + prop-1-yne (74-99-7) → ethyl ester of 1-methylcyclopropene-3-carboxylic acid (5809-04-1) + Diethyl maleate (141-05-9)

Guidance literature:

at 200 ℃; for 4.7h;

DOI:10.1007/BF01168281

Reference yield:

diazoacetic acid ethyl ester (623-73-4) + prop-1-yne (74-99-7) → 4-methyl-2(5H)-furanone (6124-79-4) + ethyl 2-hydroxyacetate (623-50-7) + ethyl ester of 3-pentynoic acid (52750-56-8) + ethyl ester of 1-methylcyclopropene-3-carboxylic acid (5809-04-1)

Guidance literature:

With copper(II) sulfate; at 100 ℃; for 2h; Further byproducts given;

DOI:10.1007/BF01168281

Reference yield:

diazoacetic acid ethyl ester (623-73-4) + prop-1-yne (74-99-7) → 4-methyl-2(5H)-furanone (6124-79-4) + ethyl 2-hydroxyacetate (623-50-7) + ethyl ester of 3-pentynoic acid (52750-56-8) + ethyl ester of 1-methylcyclopropene-3-carboxylic acid (5809-04-1) + Diethyl maleate (141-05-9)

Guidance literature:

With copper(II) sulfate; at 100 ℃; for 2h; Product distribution; influence of temperature, other catalyst;

DOI:10.1007/BF01168281

upstream raw materials:

diazoacetic acid ethyl ester

prop-1-yne

Downstream raw materials:

(2-methylcycloprop-2-en-1-yl)methyl (4-nitrophenyl) carbonate

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