2-Chloro-6-nitro-4-(trifluoromethyl)aniline

Base Information

• Chemical Name: 2-Chloro-6-nitro-4-(trifluoromethyl)aniline
• CAS No.: 57729-79-0
• Molecular Formula: C7H4ClF3N2O2
• Molecular Weight: 240.569
• Hs Code.: 29214200
• European Community (EC) Number: 622-169-5
• DSSTox Substance ID: DTXSID50370109
• Wikidata: Q82157422
• Mol file: 57729-79-0.mol

Synonyms:2-Chloro-6-nitro-4-(trifluoromethyl)aniline;57729-79-0;4-Amino-3-chloro-5-nitrobenzotrifluoride;SCHEMBL205303;DTXSID50370109;PC1070D;BBL104116;MFCD00042153;STL557931;AKOS015890347;AS-9208;AT10482;4-amino-3-chloro-5-nitro-benzotrifluoride;CS-0204640;FT-0617489;2-chloranyl-6-nitro-4-(trifluoromethyl)aniline;A831570;2-Chloro-6-nitro-4-(trifluoromethyl)aniline, 97%;J-508979

Chemical Property of 2-Chloro-6-nitro-4-(trifluoromethyl)aniline

Chemical Property:

• Appearance/Colour: yellow to orange-brown crystalline powder
• Vapor Pressure: 0.0144mmHg at 25°C
• Melting Point: 65-69 °C
• Refractive Index: 1.542
• Boiling Point: 257.6 °C at 760 mmHg
• Flash Point: 109.6 °C
• PSA: 71.84000
• Density: 1.614 g/cm³
• LogP: 3.95360
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 239.9913396
• Heavy Atom Count: 15
• Complexity: 256

Purity/Quality:

99% ^*data from raw suppliers

4-Amino-3-chloro-5-nitrobenzotrifluoride 98% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])N)Cl)C(F)(F)F
• Uses: 4-Amino-3-chloro-5-nitrobenzotrifluoride is used in preparation of 2,6-dichloro-4-trifluoromethylphenylamine.

Technology Process of 2-Chloro-6-nitro-4-(trifluoromethyl)aniline

There total 3 articles about 2-Chloro-6-nitro-4-(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: 98.1%

3,4-dichloro-α,α,α-trifluoro-5-nitro toluene (657-02-3) → 2-chloro-6-nitro-4-(trifluoromethyl)aniline (57729-79-0)

Guidance literature:

With ammonia; at 200 ℃; Temperature; Large scale;

Reference yield: 95.0%

5-Chloro-4-fluoro-3-nitro-trifluoromethylbenzene (101646-02-0) → 2-chloro-6-nitro-4-(trifluoromethyl)aniline (57729-79-0)

Guidance literature:

With ammonium hydroxide; for 0.5h;

DOI:10.1016/S0040-4020(01)80466-X

Reference yield:

1,2-dichloro-4-(trifluoromethyl)benzene (328-84-7) → 2-chloro-6-nitro-4-(trifluoromethyl)aniline (57729-79-0) + 2-chloro-5-trifluoromethyl-4-nitroaniline

Guidance literature:

With pyridine; dmap; sulfuric acid; nitric acid; 2-amino-5-trifluoromethyl-1,3,4-thiadiazole; Yield given. Yields of byproduct given; 1.) RT, 120 h, 2.) reflux, 85 h;

DOI:10.1016/0968-0896(95)00182-4

upstream raw materials:

5-Chloro-4-fluoro-3-nitro-trifluoromethylbenzene

1,2-dichloro-4-(trifluoromethyl)benzene

3,4-dichloro-α,α,α-trifluoro-5-nitro toluene

Downstream raw materials:

1,2-diamino-3-chloro-5-(trifluoromethyl)benzene

2,6-dichloro-4-(trifluoromethyl)aniline

5-chloro-3-trifluoromethyl-nitrobenzene

(2-Chloro-6-nitro-4-trifluoromethyl-phenyl)-(2,4-dinitro-6-trifluoromethyl-phenyl)-amine

Refernces

• 1、 Hori, Hitoshi,Noguchi, Naoto,Yokoyama, Hideakira,Ise, Hirohiko,Jin, Cheng-Zhe,Kasai, Soko,Goto, Takatsugu,Taira, Zenei. "Design and synthesis of new mitochondrial cytotoxin N-thiadiazolylanilines that inhibit tumor cell growth". . p. 247 - 253. Retrieved 2007/10/03.