4-Phenoxy-3-(trifluoromethyl)aniline

Base Information

• Chemical Name: 4-Phenoxy-3-(trifluoromethyl)aniline
• CAS No.: 267416-81-9
• Molecular Formula: C₁₃H₁₀F₃NO
• Molecular Weight: 253.224
• Hs Code.: 2922299090
• DSSTox Substance ID: DTXSID90595152
• Wikidata: Q82490097
• Mol file: 267416-81-9.mol

Synonyms:267416-81-9;4-phenoxy-3-(trifluoromethyl)aniline;5-Amino-2-(phenoxy)benzotrifluoride;4-Phenoxy-3-(trifluoromethyl)phenylamine;SCHEMBL5381249;DTXSID90595152;GLVOXGPMYXJKGS-UHFFFAOYSA-N;MFCD04972663;AKOS005264341;AS-8661;4-Phenoxy-3-(trifluoromethyl)benzenamine;DB-047009;CS-0212652;A818579

Chemical Property of 4-Phenoxy-3-(trifluoromethyl)aniline

Chemical Property:

• Vapor Pressure: 0.000555mmHg at 25°C
• Melting Point: 55-57 °C
• Refractive Index: 1.545
• Boiling Point: 311.7 °C at 760 mmHg
• Flash Point: 142.3 °C
• PSA: 35.25000
• Density: 1.293 g/cm³
• LogP: 4.66110
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 253.07144843
• Heavy Atom Count: 18
• Complexity: 264

Purity/Quality:

98%min ^*data from raw suppliers

5-Amino-2-(phenoxy)benzotrifluoride 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OC2=C(C=C(C=C2)N)C(F)(F)F

Technology Process of 4-Phenoxy-3-(trifluoromethyl)aniline

There total 4 articles about 4-Phenoxy-3-(trifluoromethyl)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: 72.0%

4-phenoxy3-trifluoromethylnitrobenzene (6969-95-5) → 4-phenoxy-3-(trifluoromethyl)aniline (267416-81-9)

Guidance literature:

With hydrogenchloride; iron; In ethanol; water; at 110 ℃; for 6h;

DOI:10.1016/j.bmcl.2020.127408

Reference yield:

2-Fluoro-5-nitrobenzotrifluoride (400-74-8) → 4-phenoxy-3-(trifluoromethyl)aniline (267416-81-9)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 17 h / 20 °C

2: iron; hydrogenchloride / ethanol; water / 6 h / 110 °C

With hydrogenchloride; iron; potassium carbonate; In ethanol; water; N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2020.127408

Reference yield:

phenol (108-95-2,27073-41-2) → 4-phenoxy-3-(trifluoromethyl)aniline (267416-81-9)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 17 h / 20 °C

2: iron; hydrogenchloride / ethanol; water / 6 h / 110 °C

With hydrogenchloride; iron; potassium carbonate; In ethanol; water; N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2020.127408

upstream raw materials:

2-Fluoro-5-nitrobenzotrifluoride

4-phenoxy3-trifluoromethylnitrobenzene

phenol

Refernces

• 1、 Fujii, Shinya,Ishigami-Yuasa, Mari,Isobe, Kiyoshi,Kagechika, Hiroyuki,Kikuchi, Eriko,Mori, Takayasu,Suzuyama, Honoka,Uchida, Shinichi,Watanabe, Yuko. "Structural development of N-(4-phenoxyphenyl)benzamide derivatives as novel SPAK inhibitors blocking WNK kinase signaling". . . Retrieved 2020/07/21.