2-Chloro-1-nitro-4-(trifluoromethyl)benzene

Base Information

• Chemical Name: 2-Chloro-1-nitro-4-(trifluoromethyl)benzene
• CAS No.: 402-11-9
• Molecular Formula: C7H3ClF3NO2
• Molecular Weight: 225.555
• Hs Code.: 2904909090
• European Community (EC) Number: 206-936-8
• UNII: R64P5E4VW4
• DSSTox Substance ID: DTXSID70193190
• Nikkaji Number: J141.346E
• Wikidata: Q72455790
• Mol file: 402-11-9.mol

Synonyms:3-Chloro-4-nitrobenzotrifluoride;402-11-9;2-Chloro-1-nitro-4-(trifluoromethyl)benzene;MFCD00272564;Benzene, 2-chloro-1-nitro-4-(trifluoromethyl)-;R64P5E4VW4;EINECS 206-936-8;2-chloro-1-nitro-4-(trifluoromethyl)benzene;SCHEMBL6080;UNII-R64P5E4VW4;3-Nitro-4-Chlorbenzotrifluorid;DTXSID70193190;BBL100462;STL554256;AKOS005254456;CS-W013039;PS-10523;SY039078;2-Chloro-4-trifluoromethyl-1-nitrobenzene;2-chloro-3-nitro-6-(trifluoromethyl)benzene;FT-0615426;EN300-306915;2-CHLORO-4-(TRIFLUOROMETHYL)-1-NITROBENZENE;J-512248;2-Chloro-1-nitro-4-(trifluoromethyl)benzene, AldrichCPR

Chemical Property of 2-Chloro-1-nitro-4-(trifluoromethyl)benzene

Chemical Property:

• Boiling Point: 237.2 °C at 760 mmHg
• Flash Point: 97.2 °C
• PSA: 45.82000
• Density: 1.537 g/cm³
• LogP: 3.79020
• Storage Temp.: Room temperature.
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 224.9804405
• Heavy Atom Count: 14
• Complexity: 228

Purity/Quality:

98% ^*data from raw suppliers

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

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Chloro-1-nitro-4-(trifluoromethyl)benzene

There total 2 articles about 2-Chloro-1-nitro-4-(trifluoromethyl)benzene 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-chloro-4-nitrobenzotrifluoride (402-11-9)

Guidance literature:

With sulfuric acid; copper(l) chloride;

DOI:10.1021/jo01128a018

Reference yield:

2-chloro-4-(trifluoromethyl)aniline (39885-50-2) → 3-chloro-4-nitrobenzotrifluoride (402-11-9)

Guidance literature:

With copper(I) oxide; hydrogenchloride; sodium nitrite; Yield given. Multistep reaction; 1.) from -5 deg C to 0 deg C, 10 min, 2.) H₂O, from -5 deg C to RT, 60 min;

DOI:10.1248/cpb.40.2399

Reference yield: 99.0%

3-chloro-4-nitrobenzotrifluoride (402-11-9) + methylamine (74-89-5) → N-methyl-2-nitro-5-(trifluoromethyl)aniline (883992-67-4)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 16h;

upstream raw materials:

2-chloro-4-(trifluoromethyl)aniline

Downstream raw materials:

C₁₃H₆F₅NO₃

1-(trifluoromethyl)-3-mercapto-4-hydrazinobenzene hydrochloride

N-methyl-2-nitro-5-(trifluoromethyl)aniline

2-nitro-5-trifluoromethylphenol

Refernces