6-Fluoro-2-(trifluoromethyl)-1H-indole

Base Information

• Chemical Name: 6-Fluoro-2-(trifluoromethyl)-1H-indole
• CAS No.: 932014-36-3
• Molecular Formula: C₉H₅F₄N
• Molecular Weight: 203.139
• Hs Code.: 2933998090
• DSSTox Substance ID: DTXSID40581747
• Nikkaji Number: J2.445.012K
• Wikidata: Q82472982
• Mol file: 932014-36-3.mol

Synonyms:6-Fluoro-2-(trifluoromethyl)-1H-indole;932014-36-3;DTXSID40581747;NCCFEMOWYNEXLT-UHFFFAOYSA-N;CS-0458687

Chemical Property of 6-Fluoro-2-(trifluoromethyl)-1H-indole

Chemical Property:

• Melting Point: 126 °C (decomp)
• Boiling Point: 260.8±35.0 °C(Predicted)
• PKA: 14.02±0.30(Predicted)
• PSA: 15.79000
• Density: 1.455±0.06 g/cm3(Predicted)
• LogP: 3.32580
• Storage Temp.: 2-8°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 203.03581181
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

99%+ ^*data from raw suppliers

6-Fluoro-2-(trifluoromethyl)-1H-indole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1F)NC(=C2)C(F)(F)F

Technology Process of 6-Fluoro-2-(trifluoromethyl)-1H-indole

There total 7 articles about 6-Fluoro-2-(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: 72.0%

6-fluoro-1H-indole (399-51-9) + Langlois reagent (2926-29-6) → 6-fluoro-2-trifluoromethylindole (932014-36-3)

Guidance literature:

With tert.-butylhydroperoxide; In acetonitrile; at 140 ℃; for 18h;

DOI:10.1039/c9ra07785e

Reference yield: 64.0%

(2-amino-4-fluorophenyl)methanol (197783-88-3) + trifluoroacetic acid (76-05-1) → 6-fluoro-2-trifluoromethylindole (932014-36-3)

Guidance literature:

trifluoroacetic acid; With carbon tetrabromide; triethylamine; triphenylphosphine; In toluene; at 0 ℃; for 0.166667h; Inert atmosphere; Green chemistry;

(2-amino-4-fluorophenyl)methanol; In toluene; Reagent/catalyst; Solvent; Inert atmosphere; Reflux; Green chemistry;

DOI:10.1055/s-0034-1379030

Reference yield: 62.0%

N-[2-(bromomethyl)-5-fluorophenyl]-2,2,2-trifluoroacetimidoyl chloride (930778-46-4) → 6-fluoro-2-trifluoromethylindole (932014-36-3)

Guidance literature:

With magnesium; In tetrahydrofuran; at 0 ℃; for 2h;

DOI:10.1055/s-2007-967950 DOI:10.1016/j.jfluchem.2007.04.023

upstream raw materials:

N-[2-(bromomethyl)-5-fluorophenyl]-2,2,2-trifluoroacetimidoyl chloride

3-fluoro-6-methylaniline

(2-amino-4-fluorophenyl)methanol

trifluoroacetic acid

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