4-Chloro-3-nitrobenzotrifluoride

Base Information

• Chemical Name: 4-Chloro-3-nitrobenzotrifluoride
• CAS No.: 121-17-5
• Molecular Formula: C7H3ClF3NO2
• Molecular Weight: 225.555
• Hs Code.: 29049085
• European Community (EC) Number: 204-451-6
• NSC Number: 8760
• UN Number: 2307
• UNII: 82344306TN
• DSSTox Substance ID: DTXSID2024799
• Nikkaji Number: J3.255G
• Wikidata: Q27269296
• ChEMBL ID: CHEMBL1723690
• Mol file: 121-17-5.mol

Synonyms:4-chloro-3-nitrobenzotrifluoride;4-chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene;4-chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene, radical ion

Chemical Property of 4-Chloro-3-nitrobenzotrifluoride

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 1.27E-05mmHg at 25°C
• Melting Point: -2 °C
• Refractive Index: n20/D 1.489(lit.)
• Boiling Point: 225.297 °C at 760 mmHg
• Flash Point: 101.667 °C
• PSA: 45.82000
• Density: 1.511 g/cm³
• LogP: 3.79020
• Storage Temp.: Store below +30°C.
• Water Solubility.: Insoluble
• 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
• Transport DOT Label: Poison

Purity/Quality:

≥99% ^*data from raw suppliers

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

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitros, Aromatic
• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])Cl
• Uses: 4-Chloro-3-nitrobenzotrifluoride is used?as a chemical intermediate for herbicides.

Technology Process of 4-Chloro-3-nitrobenzotrifluoride

There total 6 articles about 4-Chloro-3-nitrobenzotrifluoride 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: 98.8%

4-chlorobenzotrifluoride (98-56-6) → 2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5)

Guidance literature:

With sulfuric acid; nitric acid; at 65 ℃; for 0.5h;

Reference yield: 81.0%

4-Chloro-3-nitroaniline (635-22-3) + trifluoromethylsilver → 2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5)

Guidance literature:

4-Chloro-3-nitroaniline; With hydrogenchloride; In water; at 0 ℃; for 0.0833333h; Inert atmosphere; Schlenk technique;

With tert.-butylnitrite; at 0 ℃; for 0.25h; Inert atmosphere; Schlenk technique;

trifluoromethylsilver; at -78 - 20 ℃; for 4h; Inert atmosphere; Schlenk technique;

DOI:10.1021/ja4056239

Reference yield: 44.0%

2-nitro-4-trifluoromethylbenzoic acid (320-94-5) → 2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5)

Guidance literature:

With copper(l) iodide; oxygen; copper(l) chloride; In dimethyl sulfoxide; at 160 ℃; for 30h; under 760.051 Torr; Schlenk technique; Sealed tube;

DOI:10.1021/acs.joc.5b02873

upstream raw materials:

4-chlorobenzotrifluoride

4-chlorotrichloromethylbenzene

4-Chloro-3-nitroaniline

2-nitro-4-trifluoromethylbenzoic acid

Downstream raw materials:

morpholine-4-carbodithioic acid 2-nitro-4-trifluoromethyl-phenyl ester

1,4-Bis(1'-nitro-3'-(trifluoromethyl)-6'-phenyl)piperazine

(2-Morpholin-4-yl-ethyl)-(2-nitro-4-trifluoromethyl-phenyl)-amine

[3-(4-Methyl-piperazin-1-yl)-propyl]-(2-nitro-4-trifluoromethyl-phenyl)-amine

Refernces

• 1、 Benkeser,Buting. "-". . p. 3011,3012. Retrieved 1952.
• 2、 -. "Novel nitrating process of 3-nitro-4-chlorobenzotrifluoride". Paragraph 0019; 0021; 0026; 0027; 0029. . Retrieved 2018/09/21.
• 3、 Fu, Zhengjiang,Jiang, Ligao,Zuo, Qianming,Li, Zhaojie,Liu, Yanzhu,Wei, Zhenhong,Cai, Hu. "Inexpensive NaX (X = I, Br, Cl) as a halogen donor in the practical Ag/Cu-mediated decarboxylative halogenation of aryl carboxylic acids under aerobic conditions". supporting information. p. 5416 - 5421. Retrieved 2018/08/12.