2-Bromo-4-(trifluoromethyl)quinoline

Base Information

• Chemical Name: 2-Bromo-4-(trifluoromethyl)quinoline
• CAS No.: 590372-17-1
• Molecular Formula: C₁₀H₅BrF₃N
• Molecular Weight: 276.056
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID50456316
• Nikkaji Number: J2.009.113D
• Wikidata: Q72513515
• Mol file: 590372-17-1.mol

Synonyms:2-bromo-4-(trifluoromethyl)quinoline;590372-17-1;SCHEMBL2335294;DTXSID50456316;ZKANUNDNTIXZFJ-UHFFFAOYSA-N;AMY18901;MFCD08458129;2-bromo-4-(trifluoro-methyl)quinoline;AKOS015897227;SB69273;TS-00942;CS-0314672;FT-0645325;E70470;A832123;J-508254

Chemical Property of 2-Bromo-4-(trifluoromethyl)quinoline

Chemical Property:

• Vapor Pressure: 0.003mmHg at 25°C
• Melting Point: 56-57 °C
• Refractive Index: 1.573
• Boiling Point: 291.597 °C at 760 mmHg
• PKA: -1.94±0.50(Predicted)
• Flash Point: 130.154 °C
• PSA: 12.89000
• Density: 1.658 g/cm³
• LogP: 4.01610
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 274.95575
• Heavy Atom Count: 15
• Complexity: 231

Purity/Quality:

99%, ^*data from raw suppliers

2-Bromo-4-(trifluoromethyl)quinoline 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CC(=N2)Br)C(F)(F)F

Technology Process of 2-Bromo-4-(trifluoromethyl)quinoline

There total 2 articles about 2-Bromo-4-(trifluoromethyl)quinoline 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: 66.0%

4-(trifluoromethyl)quinolin-2(1H)-one (25199-84-2) → 2-bromo-4-(trifluoromethyl)quinoline (590372-17-1)

Guidance literature:

With phosphorus(V) oxybromide; at 140 ℃; for 2h;

DOI:10.1002/ejoc.200200633

Reference yield:

aniline (62-53-3) → 2-bromo-4-(trifluoromethyl)quinoline (590372-17-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 0.75 h / 110 °C

1.2: 34 percent / sulfuric acid; water / 0.75 h / 90 °C

2.1: 66 percent / phosphorus oxybromide / 2 h / 140 °C

With phosphorus(V) oxybromide;

DOI:10.1002/ejoc.200200633

Reference yield: 81.0%

carbon dioxide (124-38-9,18923-20-1) + 2-bromo-4-(trifluoromethyl)quinoline (590372-17-1) → 2-bromo-4-trifluoromethyl-3-quinolinecarboxylic acid (590372-20-6)

Guidance literature:

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

carbon dioxide; Further stages.;

DOI:10.1002/ejoc.200200633

upstream raw materials:

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

aniline

Downstream raw materials:

2-bromo-4-trifluoromethyl-3-quinolinecarboxylic acid

4-(trifluoromethyl)quinoline

4-trifluoromethyl-3-quinolinecarboxylic acid

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