3-Chloro-4-(trifluoromethyl)-2-pyridinecarboxylic acid

Base Information

• Chemical Name: 3-Chloro-4-(trifluoromethyl)-2-pyridinecarboxylic acid
• CAS No.: 796090-27-2
• Molecular Formula: C₇H₃ClF₃NO₂
• Molecular Weight: 225.555
• Hs Code.: 2933399990
• ChEMBL ID: CHEMBL4894806
• DSSTox Substance ID: DTXSID70466917
• Nikkaji Number: J2.126.895J
• Mol file: 796090-27-2.mol

Synonyms:796090-27-2;3-chloro-4-(trifluoromethyl)-2-pyridinecarboxylic acid;3-Chloro-4-(trifluoromethyl)picolinic acid;3-chloro-4-(trifluoromethyl)pyridine-2-carboxylic Acid;MFCD14581664;2-Pyridinecarboxylic acid, 3-chloro-4-(trifluoromethyl)-;3-Chloro-4-(trifluoromethyl)picolinicacid;SCHEMBL4780566;CHEMBL4894806;DTXSID70466917;WDORPWNWWOLVPN-UHFFFAOYSA-N;AMY18393;WGB09027;AKOS005073459;AB70501;MD-0740;CS-0102207;D76286;AU-004/43508031

Chemical Property of 3-Chloro-4-(trifluoromethyl)-2-pyridinecarboxylic acid

Chemical Property:

• Melting Point: 106-108 °C (decomp)(Solv: heptane (142-82-5); ethyl acetate (141-78-6))
• Boiling Point: 311.7±42.0 °C(Predicted)
• PKA: 1.87±0.25(Predicted)
• PSA: 50.19000
• Density: 1.603±0.06 g/cm3(Predicted)
• LogP: 2.45200
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 224.9804405
• Heavy Atom Count: 14
• Complexity: 234

Purity/Quality:

98%min ^*data from raw suppliers

3-chloro-4-(trifluoromethyl)-2-pyridinecarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=C(C(=C1C(F)(F)F)Cl)C(=O)O

Technology Process of 3-Chloro-4-(trifluoromethyl)-2-pyridinecarboxylic acid

There total 3 articles about 3-Chloro-4-(trifluoromethyl)-2-pyridinecarboxylic acid 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: 57.0%

carbon dioxide (124-38-9,18923-20-1) + 4-(trifluoromethyl)nicotinyl chloride (81565-19-7) → 3-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid (796090-27-2)

Guidance literature:

4-(trifluoromethyl)nicotinyl chloride; With 2,2,6,6-tetramethyl-piperidine; n-butyllithium; In diethyl ether; hexane; at -75 ℃; for 2h;

carbon dioxide; In diethyl ether; hexane;

With sodium hydroxide; In diethyl ether; hexane; at 25 ℃; Further stages.;

DOI:10.1002/ejoc.200400066

Reference yield:

4-(trifluoromethyl)nicotinyl chloride (81565-19-7) → 3-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid (796090-27-2)

Guidance literature:

Reference yield:

3-chloro-4-iodopyridine (77332-79-7) → 3-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid (796090-27-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: potassium fluoride; cuprous iodide; N-methylpyrrolidinone / 0.5 h / 50 °C

1.2: 69 percent / 20 h / 50 °C

2.1: 2,2,6,6-tetramethylpiperidine; butyllithium / diethyl ether; hexane / 2 h / -75 °C

2.2: diethyl ether; hexane

2.3: 57 percent / aq. sodium hydroxide / diethyl ether; hexane / 25 °C

With 2,2,6,6-tetramethyl-piperidine; 1-methyl-pyrrolidin-2-one; potassium fluoride; copper(l) iodide; n-butyllithium; In diethyl ether; hexane;

DOI:10.1002/ejoc.200400066

upstream raw materials:

carbon dioxide

4-(trifluoromethyl)nicotinyl chloride

3-chloro-4-iodopyridine

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