3-Chloro-2-fluoropyridine-4-carboxylic acid

Base Information

• Chemical Name: 3-Chloro-2-fluoropyridine-4-carboxylic acid
• CAS No.: 741683-19-2
• Molecular Formula: C6H3 Cl F N O2
• Molecular Weight: 175.54
• Hs Code.: 2933399990
• European Community (EC) Number: 866-297-1
• DSSTox Substance ID: DTXSID40479236
• Wikidata: Q82313217
• Mol file: 741683-19-2.mol

Synonyms:741683-19-2;3-Chloro-2-fluoropyridine-4-carboxylic acid;3-CHLORO-2-FLUOROISONICOTINIC ACID;3-Chloro-2-fluoro-isonicotinic acid;SCHEMBL481041;AMY6429;DTXSID40479236;PYLURACOOBPBPM-UHFFFAOYSA-N;2-fluoro-3chloro-isonicotinic acid;2-fluoro-3-chloro-isonicotinic acid;MFCD09031169;AKOS006290074;AB49339;s12149;AS-19833;CS-0134771;FT-0736719;EN300-101597;J-512188;3-chloro-2-fluoropyridine-4-carboxylic acid, AldrichCPR;Z1198183191

Chemical Property of 3-Chloro-2-fluoropyridine-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 2.95E-07mmHg at 25°C
• Melting Point: 154 °C (decomp)(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
• Refractive Index: 1.563
• Boiling Point: 404.1°C at 760 mmHg
• PKA: 1.50±0.28(Predicted)
• Flash Point: 198.2°C
• PSA: 50.19000
• Density: 1.576g/cm³
• LogP: 1.57230
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 174.9836342
• Heavy Atom Count: 11
• Complexity: 167

Purity/Quality:

97% ^*data from raw suppliers

3-Chloro-2-fluoropyridine-4-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Chloro-2-fluoropyridine-4-carboxylic acid

There total 2 articles about 3-Chloro-2-fluoropyridine-4-carboxylic 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:

3-chloro-2-fluoropyridine (1480-64-4) + carbon dioxide (124-38-9,18923-20-1) → 2-fluoro-3-chloro-4-pyridinecarboxylic acid (741683-19-2)

Guidance literature:

3-chloro-2-fluoropyridine; With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at -78 ℃; for 1h;

carbon dioxide; In tetrahydrofuran; hexane; at -78 - 20 ℃;

Reference yield:

2,3-dichloro-pyridine (2402-77-9) → 2-fluoro-3-chloro-4-pyridinecarboxylic acid (741683-19-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: cesium fluoride / 1-methyl-pyrrolidin-2-one / 23 h / 180 °C

2.1: n-butyllithium; diisopropylamine / tetrahydrofuran; hexane / 0.5 h / -70 °C

2.2: 1 h / -70 °C

With n-butyllithium; diisopropylamine; cesium fluoride; In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; hexane;

Reference yield:

1-phenylmethyl-4-piperidone (3612-20-2) + 2-fluoro-3-chloro-4-pyridinecarboxylic acid (741683-19-2) → 1'-benzylspiro[4-chloro-5-fluoro-6-azaisobenzofuran-1(3H)-4-piperidin]-3-one (741683-20-5)

Guidance literature:

2-fluoro-3-chloro-4-pyridinecarboxylic acid; With 2,2,6,6-tetramethyl-piperidine; n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 2.5h;

1-phenylmethyl-4-piperidone; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 0.333333h;

With hydrogenchloride; In tetrahydrofuran; hexane; water; pH=2;

upstream raw materials:

3-chloro-2-fluoropyridine

carbon dioxide

2,3-dichloro-pyridine

Downstream raw materials:

1'-benzylspiro[4-chloro-5-fluoro-6-azaisobenzofuran-1(3H)-4-piperidin]-3-one

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