6-fluoro-4-(trifluoromethyl)quinoline-2-carboxylic Acid

Base Information

• Chemical Name: 6-fluoro-4-(trifluoromethyl)quinoline-2-carboxylic Acid
• CAS No.: 596845-42-0
• Molecular Formula: C11H5F4NO2
• Molecular Weight: 259.15700
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID00448509
• Nikkaji Number: J2.012.837B
• Wikidata: Q72477598
• Mol file: 596845-42-0.mol

Synonyms:6-fluoro-4-(trifluoromethyl)quinoline-2-carboxylic Acid;596845-42-0;6-Fluoro-4-(trifluoromethyl)quinoline-2-carboxylicacid;6-Fluoro-4-(trifluoromethyl)-quinoline-2-carboxylic acid;DTXSID00448509;LAPAXWWGJVHXFO-UHFFFAOYSA-N;TD8006;AKOS016003864;SB68716;AC-28125;AS-78913;CS-0099691;FT-0727373;A869145;4-(Trifluoromethyl)-6-fluoroquinoline-2-carboxylic acid;6-Fluoro-4-(trifluoromethyl)-2-quinolinecarboxylic acid

Chemical Property of 6-fluoro-4-(trifluoromethyl)quinoline-2-carboxylic Acid

Chemical Property:

• Melting Point: 168-171℃ (decomposition) (ethanol )
• PSA: 50.19000
• LogP: 3.09090
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 259.02564105
• Heavy Atom Count: 18
• Complexity: 334

Purity/Quality:

97% ^*data from raw suppliers

6-Fluoro-4-(trifluoromethyl)-quinoline-2-carboxylic acid 95+% ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1F)C(=CC(=N2)C(=O)O)C(F)(F)F

Technology Process of 6-fluoro-4-(trifluoromethyl)quinoline-2-carboxylic Acid

There total 3 articles about 6-fluoro-4-(trifluoromethyl)quinoline-2-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: 71.0%

carbon dioxide (124-38-9,18923-20-1) + 2-bromo-6-fluoro-4-(trifluoromethyl)quinoline (596845-30-6) → 6-fluoro-4-trifluoromethyl-2-quinolinecarboxylic acid (596845-42-0)

Guidance literature:

2-bromo-6-fluoro-4-(trifluoromethyl)quinoline; With n-butyllithium; In tetrahydrofuran; hexane; at -75 ℃; for 0.25h;

carbon dioxide; Further stages.;

DOI:10.1002/ejoc.200200633

Reference yield:

4-fluoroaniline (371-40-4) → 6-fluoro-4-trifluoromethyl-2-quinolinecarboxylic acid (596845-42-0)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 0.75 h / 110 °C

1.2: 11 percent / sulfuric acid; water / 0.75 h / 90 °C

2.1: 59 percent / phosphorus oxybromide / 2 h / 140 °C

3.1: 71 percent / butyllithium / tetrahydrofuran; hexane / 0.25 h / -75 °C

With n-butyllithium; phosphorus(V) oxybromide; In tetrahydrofuran; hexane;

DOI:10.1002/ejoc.200200633

Reference yield:

6-fluoro-4-(trifluoromethyl)quinolin-2(1H)-one (328956-08-7) → 6-fluoro-4-trifluoromethyl-2-quinolinecarboxylic acid (596845-42-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 59 percent / phosphorus oxybromide / 2 h / 140 °C

2: 71 percent / butyllithium / tetrahydrofuran; hexane / 0.25 h / -75 °C

With n-butyllithium; phosphorus(V) oxybromide; In tetrahydrofuran; hexane;

DOI:10.1002/ejoc.200200633

upstream raw materials:

carbon dioxide

2-bromo-6-fluoro-4-(trifluoromethyl)quinoline

4-fluoroaniline

6-fluoro-4-(trifluoromethyl)quinolin-2(1H)-one

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