N-[4-Chloro-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

Base Information

• Chemical Name: N-[4-Chloro-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
• CAS No.: 167415-21-6
• Molecular Formula: C9H3ClF6N2O3
• Molecular Weight: 336.5751392
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID10439781
• Mol file: 167415-21-6.mol

Synonyms:167415-21-6;N-[4-Chloro-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide;N-(4-Chloro-2-nitro-5-(trifluoromethyl)phenyl)-2,2,2-trifluoroacetamide;EA-0728;DTXSID10439781;4-Chloro-2-nitro-N-(trifluoroacetyl)-5-(trifluoromethyl)aniline;MFCD08689680;AKOS005072478;CS-0447812;J-523044

Chemical Property of N-[4-Chloro-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

Chemical Property:

• Melting Point: 100-102°C
• PSA: 78.41000
• LogP: 4.94050
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 1
• Exact Mass: 335.9736386
• Heavy Atom Count: 21
• Complexity: 421

Purity/Quality:

98%min ^*data from raw suppliers

4-Chloro-2-nitro-N-(trifluoroacetyl)-5-(trifluoromethyl)aniline ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1NC(=O)C(F)(F)F)[N+](=O)[O-])Cl)C(F)(F)F

Technology Process of N-[4-Chloro-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

There total 1 articles about N-[4-Chloro-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide 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: 87.0%

4-chloro-3-trifluoromethyl-aniline (320-51-4) + trifluoroacetic anhydride (407-25-0) → 2-Chloro-5-(trifluoroacetamido)-4-nitrobenzotrifluoride (167415-21-6)

Guidance literature:

With potassium nitrate; 1.) ice bath, 1 h, 2.) 25 deg C, overnight;

DOI:10.1021/jo00123a020

Reference yield: 92.0%

2-Chloro-5-(trifluoroacetamido)-4-nitrobenzotrifluoride (167415-21-6) → 5-Amino-2-chloro-4-nitrobenzotrifluoride (167415-22-7)

Guidance literature:

With potassium carbonate; In methanol; at 25 ℃; for 1h;

DOI:10.1021/jo00123a020

Reference yield:

2-Chloro-5-(trifluoroacetamido)-4-nitrobenzotrifluoride (167415-21-6) → Ethyl N-<4-chloro-5-(trifluoromethyl)-2-nitro>phenylglycinate

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent / 7percent aq. K₂CO₃ / methanol / 1 h / 25 °C

2: K₂CO₃ / 36 h / 150 °C

With potassium carbonate; In methanol;

DOI:10.1021/jo00123a020

upstream raw materials:

4-chloro-3-trifluoromethyl-aniline

trifluoroacetic anhydride

Downstream raw materials:

5-Amino-2-chloro-4-nitrobenzotrifluoride

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