Pentafluorophenyl pyridine-4-carboxylate

Base Information

• Chemical Name: Pentafluorophenyl pyridine-4-carboxylate
• CAS No.: 360574-34-1
• Molecular Formula: C12H4 F5 N O2
• Molecular Weight: 289.161
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID70373056
• Wikidata: Q82161177
• Mol file: 360574-34-1.mol

Synonyms:360574-34-1;Pentafluorophenyl pyridine-4-carboxylate;Pentafluorophenyl isonicotinate;(2,3,4,5,6-pentafluorophenyl) Pyridine-4-carboxylate;pyridine-4-carboxylic acid pentafluorophenyl ester;Perfluorophenyl isonicotinate;PentafluorophenyI isonicotinate;DTXSID70373056;MFCD02916455;AKOS004909428;CS-0129187;FT-0619451;A823106;J-523889;Z3225515661

Chemical Property of Pentafluorophenyl pyridine-4-carboxylate

Chemical Property:

• Vapor Pressure: 1.46E-06mmHg at 25°C
• Melting Point: 47.5 °C
• Refractive Index: 1.509
• Boiling Point: 398.5°Cat760mmHg
• PKA: 2.73±0.10(Predicted)
• Flash Point: 194.8°C
• PSA: 39.19000
• Density: 1.545g/cm³
• LogP: 2.99630
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 289.01621918
• Heavy Atom Count: 20
• Complexity: 337

Purity/Quality:

99%, ^*data from raw suppliers

Pentafluorophenyl isonicotinate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=CC=C1C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F

Technology Process of Pentafluorophenyl pyridine-4-carboxylate

There total 3 articles about Pentafluorophenyl pyridine-4-carboxylate 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: 97.0%

2,3,4,5,6-pentafluorophenol (771-61-9) + isonicotinoyl chloride hydrochloride (39178-35-3) → pyridine-4-carboxylic acid pentafluorophenyl ester (360574-34-1)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 20 ℃; for 12h;

DOI:10.3390/60100047

Reference yield: 79.0%

pyridine-4-carboxylic acid (55-22-1) + 2,3,4,5,6-pentafluorophenol (771-61-9) → pyridine-4-carboxylic acid pentafluorophenyl ester (360574-34-1)

Guidance literature:

With dicyclohexyl-carbodiimide; In 1,4-dioxane; at 20 ℃; for 1h;

DOI:10.1002/anie.202006644

Reference yield:

pyridine-4-carboxylic acid (55-22-1) → pyridine-4-carboxylic acid pentafluorophenyl ester (360574-34-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 98 percent / SOCl₂ / dimethylformamide / 0.5 h / 20 - 40 °C

2: 97 percent / Et₃N / tetrahydrofuran / 12 h / 20 °C

With thionyl chloride; triethylamine; In tetrahydrofuran; N,N-dimethyl-formamide;

DOI:10.3390/60100047

upstream raw materials:

pyridine-4-carboxylic acid

2,3,4,5,6-pentafluorophenol

isonicotinoyl chloride hydrochloride

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