2-Nitro-4-(trifluoromethyl)aniline

Base Information

• Chemical Name: 2-Nitro-4-(trifluoromethyl)aniline
• CAS No.: 400-98-6
• Molecular Formula: C7H5F3N2O2
• Molecular Weight: 206.124
• Hs Code.: 29214300
• European Community (EC) Number: 206-926-3
• NSC Number: 13396,9429
• UNII: JCH7KWT394
• DSSTox Substance ID: DTXSID6074912
• Nikkaji Number: J207.908I
• Wikidata: Q72439996
• Mol file: 400-98-6.mol

Synonyms:2-Nitro-4-(trifluoromethyl)aniline;400-98-6;4-Amino-3-nitrobenzotrifluoride;Benzenamine, 2-nitro-4-(trifluoromethyl)-;2-Nitro-4-trifluoromethylaniline;MFCD00007155;Aniline, 2-nitro-4-trifluoromethyl-;2-Nitro-4-trifluoromethyl-phenylamine;JCH7KWT394;alpha,alpha,alpha-Trifluoro-2-nitro-p-toluidine;NSC-9429;EINECS 206-926-3;NSC-13396;AI3-26186;p-Toluidine, .alpha.,.alpha.,.alpha.-trifluoro-2-nitro-;p-Toluidine,.alpha.,.alpha.-trifluoro-2-nitro-;4-Trifluoromethyl 2-nitroaniline;4-Amino-3-nitrobenzo trifluoride;NSC9429;UNII-JCH7KWT394;SCHEMBL204956;3-Nitro-4-aminobenzotrifluorid;DTXSID6074912;4-trifluoromethyl-2-nitroaniline;ATXBGHLILIABGX-UHFFFAOYSA-;4-amino-3-nitro benzotrifluoride;4-amino-3-nitro-benzotrifluoride;4-trifluoromethyl-2-nitro aniline;4-(trifluoromethyl)-2-nitroaniline;NSC 9429;NSC13396;STR00769;2-nitro-4-(trifluoromethyl)-aniline;2-nitro-a,a,a-trifluoro-p-toluidine;BBL027635;NSC 13396;STK736848;AKOS000120466;2-nitro-4-(trifluoromethyl)benzenamine;AB00847;AC-3700;AM61521;CS-W015343;SY039709;2-Nitro-4-(trifluoromethyl)aniline, 98%;A0376;A6700;FT-0617505;EN300-16934;W-106390;Z56824355;.alpha.,.alpha.,.alpha.-Trifluoro-2-nitro-p-toluidine

Chemical Property of 2-Nitro-4-(trifluoromethyl)aniline

Chemical Property:

• Appearance/Colour: White to yellow crystal powder
• Vapor Pressure: 8.06mmHg at 25°C
• Melting Point: 105-106 °C(lit.)
• Refractive Index: 1.461
• Boiling Point: 265.6 °C at 760 mmHg
• PKA: -2.54±0.10(Predicted)
• Flash Point: 114.4 °C
• PSA: 71.84000
• Density: 1.503 g/cm³
• LogP: 3.30020
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Solubility.: soluble in Methanol,Toluene
• 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:

99% ^*data from raw suppliers

4-Amino-3-nitrobenzotrifluoride ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])N

Technology Process of 2-Nitro-4-(trifluoromethyl)aniline

There total 14 articles about 2-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: 78.0%

1-fluoro-2-nitro-4-trifluoromethyl-benzene (367-86-2) → 4-trifluoromethyl-2-nitroaniline (400-98-6)

Guidance literature:

With sodium azide; copper(ll) sulfate pentahydrate; sodium carbonate; sodium L-ascorbate; L-proline; In water; dimethyl sulfoxide; at 70 ℃; for 24h;

DOI:10.1016/j.tet.2010.07.032

Reference yield: 42.0%

C8H6F3NO5S (90284-56-3) → 4-trifluoromethyl-2-nitroaniline (400-98-6)

Guidance literature:

With sodium azide; copper(ll) sulfate pentahydrate; sodium carbonate; sodium L-ascorbate; L-proline; In water; dimethyl sulfoxide; at 70 ℃; for 24h;

DOI:10.1016/j.tet.2010.07.032

Reference yield: 35.0%

2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5) → 4-trifluoromethyl-2-nitroaniline (400-98-6)

Guidance literature:

With pyridine; dmap; 2-amino-5-trifluoromethyl-1,3,4-thiadiazole; for 85h; Heating;

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

upstream raw materials:

N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

2-chloro-3-nitro-5-trifluoromethylbenzene

3-trifluoromethylnitrobenzene

ammonia

Downstream raw materials:

N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

2-(2-Nitro-4-trifluoromethyl-phenyl)-pyridine

3-(2-nitro-4-(trifluoromethyl)phenyl)pyridine

2-Nitro-4-trifluoromethylphenylthiocyanat

Refernces

• 1、 -. "Preparation method of 3-hydroxyphenyl trifluoromethyl ether". Paragraph 0081; 0084; 0085; 0095; 0099; 0100; 0111; 0112. . Retrieved 2017/09/05.
• 2、 Goriya, Yogesh,Ramana. "The [Cu]-catalyzed SNAR reactions: Direct amination of electron deficient aryl halides with sodium azide and the synthesis of arylthioethers under Cu(II) - Ascorbate redox system". experimental part. p. 7642 - 7650. Retrieved 2010/12/19.