Ethyl 6-chloro-5-cyano-2-(trifluoromethyl)nicotinate

Base Information

• Chemical Name: Ethyl 6-chloro-5-cyano-2-(trifluoromethyl)nicotinate
• CAS No.: 175277-73-3
• Molecular Formula: C10H6 Cl F3 N2 O2
• Molecular Weight: 278.618
• Hs Code.: 2933399090
• European Community (EC) Number: 692-334-4
• DSSTox Substance ID: DTXSID20371880
• Wikidata: Q82159391
• Mol file: 175277-73-3.mol

Synonyms:175277-73-3;Ethyl 6-chloro-5-cyano-2-(trifluoromethyl)nicotinate;ethyl 6-chloro-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;Ethyl 2-chloro-3-cyano-6-(trifluoromethyl)-pyridine-5-carboxylate;Ethyl 2-chloro-3-cyano-6-(trifluoromethyl)pyridine-5-carboxylate;Ethyl 2-chloro-3-cyano-6-trifluoromethylpyridine-5-carboxylate;Ethyl 6-chloro-5-cyano-2-(trifluoromethyl)-nicotinate;SCHEMBL3589122;DTXSID20371880;MFCD00178758;ZB1487;AKOS015996793;AS-5032;SB55199;CS-0061543;FT-0625944;W17898;A812020;ethyl 6-chloranyl-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;6-chloro-5-cyano-2-(trifluoromethyl)-3-pyridinecarboxylic acid ethyl ester;Ethyl 2-chloro-3-cyano-6-(trifluoromethyl)pyridine-5-carboxylate 97%;3-Pyridinecarboxylic acid, 6-chloro-5-cyano-2-(trifluoromethyl)-, ethyl ester

Chemical Property of Ethyl 6-chloro-5-cyano-2-(trifluoromethyl)nicotinate

Chemical Property:

• Vapor Pressure: 0.0158mmHg at 25°C
• Melting Point: 81°C
• Boiling Point: 325°Cat760mmHg
• PKA: -8.70±0.10(Predicted)
• Flash Point: 150.3°C
• PSA: 62.98000
• Density: 1.47g/cm³
• LogP: 2.80218
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 278.0069896
• Heavy Atom Count: 18
• Complexity: 366

Purity/Quality:

99%, ^*data from raw suppliers

Ethyl6-Chloro-5-cyano-2-(trifluoromethyl)nicotinate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 20/21/22
• Safety Statements: 23-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 6-chloro-5-cyano-2-(trifluoromethyl)nicotinate

There total 3 articles about Ethyl 6-chloro-5-cyano-2-(trifluoromethyl)nicotinate 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: 95.0%

ethyl 5-cyano-6-oxo-2-(trifluoromethyl)-1,6-dihydropyridine-3-carboxylate (144456-86-0) → ethyl 6-chloro-5-cyano-2-(trifluoromethyl)nicotinate (175277-73-3)

Guidance literature:

With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 50 ℃; Product distribution / selectivity; Heating / reflux;

Reference yield:

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate (571-55-1) → ethyl 6-chloro-5-cyano-2-(trifluoromethyl)nicotinate (175277-73-3)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium ethanolate / ethanol / 16 h / 20 °C

2: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 16 h / Reflux; Inert atmosphere

With oxalyl dichloride; sodium ethanolate; N,N-dimethyl-formamide; In ethanol; dichloromethane; 1: Hantzsch-type reaction;

DOI:10.1016/j.bmcl.2011.03.088

Reference yield:

ethyl 4,4,4-trifluoroacetoacetate (372-31-6) → ethyl 6-chloro-5-cyano-2-(trifluoromethyl)nicotinate (175277-73-3)

Guidance literature:

Multi-step reaction with 3 steps

1: acetic anhydride / 7 h / 120 - 140 °C

2: sodium ethanolate / ethanol / 16 h / 20 °C

3: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 16 h / Reflux; Inert atmosphere

With oxalyl dichloride; sodium ethanolate; acetic anhydride; N,N-dimethyl-formamide; In ethanol; dichloromethane; 2: Hantzsch-type reaction;

DOI:10.1016/j.bmcl.2011.03.088

upstream raw materials:

ethyl 5-cyano-6-oxo-2-(trifluoromethyl)-1,6-dihydropyridine-3-carboxylate

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate

ethyl 4,4,4-trifluoroacetoacetate

Downstream raw materials:

ethyl 5-cyano-6-(4-{[(4-cyanophenyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoro-methyl)nicotinate

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