2-Chloro-6-(trifluoromethyl)nicotinic acid

Base Information

• Chemical Name: 2-Chloro-6-(trifluoromethyl)nicotinic acid
• CAS No.: 280566-45-2
• Molecular Formula: C7H3ClF3NO2
• Molecular Weight: 225.555
• Hs Code.: 2933399090
• European Community (EC) Number: 631-076-9
• DSSTox Substance ID: DTXSID40380813
• Nikkaji Number: J2.126.887I
• Wikidata: Q72460293
• Mol file: 280566-45-2.mol

Synonyms:2-Chloro-6-(trifluoromethyl)nicotinic acid;280566-45-2;2-Chloro-6-trifluoromethylnicotinic acid;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic Acid;MFCD01862658;2-chloro-6-trifluoromethylpyridine-3-carboxylic acid;2-chloro-6-trifluoromethyl-nicotinic acid;3-Pyridinecarboxylic acid, 2-chloro-6-(trifluoromethyl)-;2-chloro-6-(trifluoromethyl)nicotinic acid;2-Chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-Chloro-6-(trifluoromethyl)nicotinicacid;SCHEMBL165279;DTXSID40380813;BCP19957;CS-D0797;BBL100509;STL554303;AKOS005063886;PS-6458;2-Chloro-6-trifluoromethyl?nicotinic?acid;AC-24543;AM808263;BP-10728;CS-10560;SY010125;2-chloro-6-(trifluoromethyl)-nicotinic acid;C2425;FT-0649629;A23694;EN300-113703;J-508916;2-Chloro-6-(trifluoromethyl)-3-pyridinecarboxylic Acid;F2113-0064;Z1269121255;2-Chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid, 97%

Chemical Property of 2-Chloro-6-(trifluoromethyl)nicotinic acid

Chemical Property:

• Appearance/Colour: White crystalline powder
• Vapor Pressure: 2.81E-06mmHg at 25°C
• Melting Point: 120 ºC
• Refractive Index: 1.616
• Boiling Point: 271.3 ºC at 760 mmHg
• PKA: 1.42±0.28(Predicted)
• Flash Point: 117.9 ºC
• PSA: 50.19000
• Density: 1.603 g/cm³
• LogP: 2.45200
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.3
• 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:

99% ^*data from raw suppliers

2-Chloro-6-(trifluoromethyl)nicotinic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Chloro-6-(trifluoromethyl)nicotinic acid

There total 2 articles about 2-Chloro-6-(trifluoromethyl)nicotinic 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: 79.0%

carbon dioxide (124-38-9,18923-20-1) + 2-chloro-6-trifluoromethylpyridine (39890-95-4) → 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid (280566-45-2)

Guidance literature:

2-chloro-6-trifluoromethylpyridine; With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at -85 ℃; for 4h;

carbon dioxide; In tetrahydrofuran; hexane;

With hydrogenchloride; In tetrahydrofuran; hexane; at 25 ℃; Further stages.;

DOI:10.1002/ejoc.200400066

Reference yield:

carbon dioxide (124-38-9,18923-20-1) + 2-chloro-6-trifluoromethylpyridine (39890-95-4) → 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid (280566-45-2) + 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid (796090-23-8)

Guidance literature:

2-chloro-6-trifluoromethylpyridine; With lithium chloride; In tetrahydrofuran; at 20 ℃; for 1h;

carbon dioxide; In tetrahydrofuran;

Reference yield: 98.9%

aniline (62-53-3) + 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid (280566-45-2) → 2-phenylamino-6-trifluoromethyl-nicotinic acid (1402345-24-7)

Guidance literature:

2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid; With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 ℃; for 2h; under 760.051 Torr; Inert atmosphere;

aniline; In tetrahydrofuran; at -78 - 20 ℃; under 760.051 Torr; Inert atmosphere;

With water; sodium hydrogencarbonate; In tetrahydrofuran; ethyl acetate; under 760.051 Torr; Inert atmosphere;

upstream raw materials:

carbon dioxide

2-chloro-6-trifluoromethylpyridine

Downstream raw materials:

2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-methoxy-6-(trifluoromethyl)pyridine-3-carboxylic acid

[2-chloro-6-(trifluoromethyl)pyridin-3-yl]methanol

2-{[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino}-6-(trifluoromethyl)nicotinic acid

Refernces

• 1、 -. "CYCLOBUTYL SUBSTITUTED PYRROLOPYRIDINE AND PYRROLOPYRIMIDINE DERIVATIVES AS JAK INHIBITORS". Page/Page column 201. . Retrieved 2012/06/01.