3-Nitro-5-(trifluoromethyl)aniline

Base Information

• Chemical Name: 3-Nitro-5-(trifluoromethyl)aniline
• CAS No.: 401-94-5
• Molecular Formula: C7H5F3N2O2
• Molecular Weight: 206.124
• Hs Code.: 2921420090
• European Community (EC) Number: 642-523-2
• DSSTox Substance ID: DTXSID00379667
• Nikkaji Number: J1.973.675J
• Wikidata: Q72440000
• Mol file: 401-94-5.mol

Synonyms:3-nitro-5-(trifluoromethyl)aniline;401-94-5;3-Amino-5-nitrobenzotrifluoride;MFCD00061229;3-nitro-5-trifluoromethyl-phenylamine;3-amino-5-(trifluoromethyl)nitrobenzene;Benzenamine, 3-nitro-5-(trifluoromethyl)-;3-nitro-5-(trifluoromethyl)benzenamine;SCHEMBL1894;3-Nitro-5-trifluoromethylaniline;DTXSID00379667;3-(Trifluoromethyl)-5-nitroaniline;AKOS002663570;3-nitro-5-(trifluoromethyl)phenylamine;CS-W002284;SB78204;DS-12362;SY003092;AM20050181;FT-0659518;EN300-1710120;A824974

Chemical Property of 3-Nitro-5-(trifluoromethyl)aniline

Chemical Property:

• Melting Point: 77-81 °C
• Boiling Point: 280.7 °C at 760 mmHg
• Flash Point: 123.5 °C
• PSA: 71.84000
• Density: 1.504 g/cm³
• LogP: 3.30020
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 206.03031189
• Heavy Atom Count: 14
• Complexity: 226

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Nitro-5-(trifluoromethyl)aniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1N)[N+](=O)[O-])C(F)(F)F

Technology Process of 3-Nitro-5-(trifluoromethyl)aniline

There total 3 articles about 3-Nitro-5-(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:

3,5-dinitrobenzotrifluoride (401-99-0) → 3-nitro-5-(trifluoromethyl)-phenylamine (401-94-5)

Guidance literature:

With ammonium sulfide;

DOI:10.1021/ja01239a056

Reference yield:

3-trifluoromethylnitrobenzene (98-46-4) → 3-nitro-5-(trifluoromethyl)-phenylamine (401-94-5)

Guidance literature:

Multi-step reaction with 2 steps

1: fuming sulfuric acid; HNO₃ / 95 - 115 °C

2: ethanolic ammonium sulfide

With ammonium sulfide; sulfuric acid; nitric acid;

DOI:10.1021/ja01239a056

Reference yield:

ethanol (64-17-5) + 3,5-dinitrobenzotrifluoride (401-99-0) → 3-nitro-5-(trifluoromethyl)-phenylamine (401-94-5)

Guidance literature:

DOI:10.1021/ja01239a056

upstream raw materials:

3,5-dinitrobenzotrifluoride

ethanol

3-trifluoromethylnitrobenzene

Downstream raw materials:

8-isopropyl-5-methyl-2-(3-nitro-5-trifluoromethyl-phenylamino)-7,8-dihydro-5H-pteridin-6-one

(3-amino-5-trifluoromethyl-phenyl)-carbamic acid tert-butyl ester

Refernces

• 1、 -. "Substituted alkylamine derivatives and methods of use". Page 98. . Retrieved 2010/02/05.