3-Fluoro-4-(2,2,2-trifluoroethoxy)aniline

Base Information

• Chemical Name: 3-Fluoro-4-(2,2,2-trifluoroethoxy)aniline
• CAS No.: 937598-57-7
• Molecular Formula: C₈H₇F₄NO
• Molecular Weight: 209.143
• Hs Code.: 2921420090
• European Community (EC) Number: 882-388-9
• ChEMBL ID: CHEMBL4923716
• Mol file: 937598-57-7.mol

Synonyms:3-fluoro-4-(2,2,2-trifluoroethoxy)aniline;937598-57-7;[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]amine;SCHEMBL2565629;CHEMBL4923716;MFCD08699634;STK351423;AKOS000318417;SB78620;CS-0238841;EN300-201156;G24197;A1-01298;3-fluoro-4-(2,2,2-trifluoro-ethoxy)-phenylamine, AldrichCPR

Chemical Property of 3-Fluoro-4-(2,2,2-trifluoroethoxy)aniline

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 209.04637650
• Heavy Atom Count: 14
• Complexity: 185

Purity/Quality:

99% ^*data from raw suppliers

3-fluoro-4-(2,2,2-trifluoroethoxy)aniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N)F)OCC(F)(F)F

Technology Process of 3-Fluoro-4-(2,2,2-trifluoroethoxy)aniline

There total 2 articles about 3-Fluoro-4-(2,2,2-trifluoroethoxy)aniline 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:

2-fluoro-4-nitro-1-(2,2,2-trifluoroethoxy)benzene (956015-52-4) → 3-fluoro-4-(2,2,2-trifluoroethoxy)aniline (937598-57-7)

Guidance literature:

With iron; calcium chloride; In ethanol; water; for 6h; Reflux;

Reference yield:

3,4-difluoronitrobenzene (369-34-6) → 3-fluoro-4-(2,2,2-trifluoroethoxy)aniline (937598-57-7)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 21 h / 80 °C / Sealed tube

2: iron; acetic acid / methanol / 2 h / 50 °C / Inert atmosphere

With iron; potassium carbonate; acetic acid; In methanol; N,N-dimethyl-formamide;

DOI:10.1021/acs.jmedchem.0c00542

Reference yield:

ethyl 2-isothiocyanato-1H-pyrrol-3-carboxylate (1236764-31-0) + 3-fluoro-4-(2,2,2-trifluoroethoxy)aniline (937598-57-7) → 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-thioxo-1,2,3,7-tetrahydro-4H-pyrrolo[2,3-d]pyrimidin-4-one (1236764-99-0)

Guidance literature:

ethyl 2-isothiocyanato-1H-pyrrol-3-carboxylate; 3-fluoro-4-(2,2,2-trifluoroethoxy)aniline; In acetonitrile; for 2h; Reflux;

With sodium ethanolate; In ethanol; acetonitrile; at 95 ℃; Cooling with ice;

With hydrogenchloride; In water;

upstream raw materials:

2-fluoro-4-nitro-1-(2,2,2-trifluoroethoxy)benzene

3,4-difluoronitrobenzene

Downstream raw materials:

3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-thioxo-1,2,3,7-tetrahydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

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