5-methoxy-6-(trifluoromethyl)-1H-indole

Base Information

• Chemical Name: 5-methoxy-6-(trifluoromethyl)-1H-indole
• CAS No.: 178896-78-1
• Molecular Formula: C₁₀H₈F₃NO
• Molecular Weight: 215.175
• Hs Code.: 2933998090
• European Community (EC) Number: 687-418-2
• DSSTox Substance ID: DTXSID90445385
• Wikidata: Q72486313
• Mol file: 178896-78-1.mol

Synonyms:5-methoxy-6-(trifluoromethyl)-1H-indole;178896-78-1;6-(trifluoromethyl)-5-methoxy-1H-indole;methyl 6-(trifluoromethyl)-1H-indol-5-yl ether;5-methoxy-6-(trifluoromethyl)-1~{H}-indole;1H-Indole, 5-methoxy-6-(trifluoromethyl)-;SCHEMBL3195817;DTXSID90445385;5-Methoxy-6-trifluoromethylindole;AMY19092;MFCD11848569;AKOS005072414;ED-0041;1H-Indole,5-methoxy-6-(trifluoromethyl)-;5-Methoxy-6-(trifluoromethyl)indole, 97%;CS-0328485;FT-0741123;Methyl6-(trifluoromethyl)-1H-indol-5-ylether;A812402;J-517693;98Q

Chemical Property of 5-methoxy-6-(trifluoromethyl)-1H-indole

Chemical Property:

• Melting Point: 104℃
• PSA: 25.02000
• Density: 1.350
• LogP: 3.19530
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 215.05579836
• Heavy Atom Count: 15
• Complexity: 231

Purity/Quality:

97% ^*data from raw suppliers

5-Methoxy-6-(trifluoromethyl)-1H-indole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 25-36
• Safety Statements: 26-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=C(C=C2C(=C1)C=CN2)C(F)(F)F
• Uses: Reactant for preparation of pyridylcarbamoylindolines as selective 5HT2C/2B receptor antagonists.

Technology Process of 5-methoxy-6-(trifluoromethyl)-1H-indole

There total 4 articles about 5-methoxy-6-(trifluoromethyl)-1H-indole 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: 96.0%

2-(5-methoxy-2-nitro-4-(trifluoromethyl)-phenyl)acetonitrile (178896-77-0) → 5-methoxy-6-(trifluoromethyl)-1H-indole (178896-78-1)

Guidance literature:

With hydrogen; acetic acid; palladium on activated charcoal; In ethanol; water; for 0.5h; under 2585.7 Torr; Ambient temperature;

DOI:10.1021/jm970741j

Reference yield:

1-methoxy-4-nitro-2-(trifluoromethyl)benzene (654-76-2) → 5-methoxy-6-(trifluoromethyl)-1H-indole (178896-78-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 78 percent / t-BuOK / dimethylformamide / 1 h / -10 °C

2: 96 percent / H₂, glac. AcOH / 10percent Pd/C / ethanol; H₂O / 0.5 h / 2585.7 Torr / Ambient temperature

With potassium tert-butylate; hydrogen; acetic acid; palladium on activated charcoal; In ethanol; water; N,N-dimethyl-formamide;

DOI:10.1021/jm970741j

Reference yield:

4-chloro-3-(trifluoromethyl)nitrobenzene (777-37-7) → 5-methoxy-6-(trifluoromethyl)-1H-indole (178896-78-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 90 percent / methanol / 3 h / Heating

2: 78 percent / t-BuOK / dimethylformamide / 1 h / -10 °C

3: 96 percent / H₂, glac. AcOH / 10percent Pd/C / ethanol; H₂O / 0.5 h / 2585.7 Torr / Ambient temperature

With potassium tert-butylate; hydrogen; acetic acid; palladium on activated charcoal; In methanol; ethanol; water; N,N-dimethyl-formamide;

DOI:10.1021/jm970741j

upstream raw materials:

2-(5-methoxy-2-nitro-4-(trifluoromethyl)-phenyl)acetonitrile

1-methoxy-4-nitro-2-(trifluoromethyl)benzene

4-chloro-3-(trifluoromethyl)nitrobenzene

Downstream raw materials:

TCMDC-139046

C₂₄H₁₈F₆N₂O₃

C₂₂H₁₆F₆N₄O₃

C₂₄H₁₉F₆N₃O₃

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