6-(Trifluoromethyl)isoquinoline

Base Information

• Chemical Name: 6-(Trifluoromethyl)isoquinoline
• CAS No.: 1194375-62-6
• Molecular Formula: C₁₀H₆F₃N
• Molecular Weight: 197.16
• DSSTox Substance ID: DTXSID30608053
• Wikidata: Q82507163
• Mol file: 1194375-62-6.mol

Synonyms:6-(Trifluoromethyl)isoquinoline;1194375-62-6;Isoquinoline, 6-(trifluoromethyl)-;SCHEMBL11139756;DTXSID30608053;FFXLPXFDDMEXSB-UHFFFAOYSA-N;AMY26308;MFCD11226967;AKOS006322883;MB09809;AS-49716;CS-0215415;EN300-245340;K10135

Chemical Property of 6-(Trifluoromethyl)isoquinoline

Chemical Property:

• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 197.04523368
• Heavy Atom Count: 14
• Complexity: 202

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=CN=C2)C=C1C(F)(F)F

Technology Process of 6-(Trifluoromethyl)isoquinoline

There total 1 articles about 6-(Trifluoromethyl)isoquinoline 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: 77.0%

isoquinoline-6-carboxylic acid (106778-43-2) → 6-(trifluoromethyl)isoquinoline (1194375-62-6)

Guidance literature:

With sulfur tetrafluoride; hydrogen fluoride; at 85 ℃; for 24h; Autoclave; Inert atmosphere;

DOI:10.1021/acs.joc.9b03011

Reference yield: 78.0%

6-(trifluoromethyl)isoquinoline (1194375-62-6) → 6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline (284027-37-8)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In methanol; at 20 ℃; for 24h; under 112511 Torr;

DOI:10.1021/acs.joc.9b03011

upstream raw materials:

isoquinoline-6-carboxylic acid

Downstream raw materials:

6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline