5-Chloro-2-nitrobenzotrifluoride

Base Information

• Chemical Name: 5-Chloro-2-nitrobenzotrifluoride
• CAS No.: 118-83-2
• Molecular Formula: C7H3ClF3NO2
• Molecular Weight: 225.555
• Hs Code.: 29049090
• European Community (EC) Number: 204-280-7
• UNII: NN9BZF8WYA
• DSSTox Substance ID: DTXSID30151998
• Nikkaji Number: J141.352J
• Wikidata: Q72455777
• Mol file: 118-83-2.mol

Synonyms:5-Chloro-2-nitrobenzotrifluoride;118-83-2;4-Chloro-1-nitro-2-(trifluoromethyl)benzene;2-nitro-5-chlorobenzotrifluoride;Benzene, 4-chloro-1-nitro-2-(trifluoromethyl)-;C7H3ClF3NO2;5-Chloro-alpha,alpha,alpha-trifluoro-2-nitrotoluene;NN9BZF8WYA;MFCD00007298;3-chloro-6-nitrobenzotrifluoride;EINECS 204-280-7;EC 204-280-7;5-chloro-2-nitro-a,a,a-trifluorotoluene;UNII-NN9BZF8WYA;SCHEMBL3610741;5-Chloro-2-Nitrobenzotrifluride;SCHEMBL17347346;AMY8809;DTXSID30151998;3-trifluoromethyl-4-nitrochlorobenzene;4-chloro-2-trifluoromethylnitrobenzene;AKOS000120880;AKOS015888125;AC-3242;CS-W002028;2-nitro-5-chloro trifluoromethylbenzene;2-nitro-5-chloro-trifluoromethylbenzene;5-CHLOR-2-NITROBENZOLTRIFLUORIDE;5-chloro-2-nitrotrifluoromethyl benzene;DS-13413;FT-0620278;EN300-20250;4-Chloro-1-nitro-2-(trifluoromethyl)benzene #;5-CHLORO-2-NITRO(TRIFLUOROMETHYL)BENZENE;4-NITRO-3-TRIFLUOROMETHYL-1-CHLOROBENZENE;4-Chloro-1-nitro-2-(trifluoromethyl)benzene, 99%;W-108534;5-chloro-I+/-,I+/-,I+/--trifluoro-2-nitrotoluene;F0001-0298;Z104477482;TOLUENE, 5-CHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-

Chemical Property of 5-Chloro-2-nitrobenzotrifluoride

Chemical Property:

• Appearance/Colour: colorless to light yellow liquid
• Vapor Pressure: 0.0933mmHg at 25°C
• Melting Point: 21 °C
• Refractive Index: n20/D 1.499(lit.)
• Boiling Point: 231.7 °C at 760 mmHg
• Flash Point: 93.9 °C
• PSA: 45.82000
• Density: 1.537 g/cm³
• LogP: 3.79020
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 168 mg/L (20 ºC)
• XLogP3: 3.8
• 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

5-Chloro-2-nitrobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-28-36/39-36/37/39-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)C(F)(F)F)[N+](=O)[O-]

Technology Process of 5-Chloro-2-nitrobenzotrifluoride

There total 5 articles about 5-Chloro-2-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: 49.0%

1-nitroso-2-(trifluoromethyl)benzene → 5-chloro-2-nitrotrifluoromethylbenzene (118-83-2)

Guidance literature:

1-nitroso-2-(trifluoromethyl)benzene; With 2,6-di-tert-butyl-4-methyl-phenol; copper dichloride; In acetonitrile; at 20 ℃; for 2h; under 760.051 Torr;

With Oxone; In water; acetonitrile; at 20 ℃; for 24h; under 760.051 Torr; regioselective reaction;

DOI:10.1021/acs.orglett.5b03198

Reference yield:

3-chlorotrifluoromethylbenzene (98-15-7) → 5-chloro-2-nitrotrifluoromethylbenzene (118-83-2)

Guidance literature:

With nitric acid;

Reference yield:

4-nitro-3-(trifluoromethyl)benzeneamine (393-11-3) → 5-chloro-2-nitrotrifluoromethylbenzene (118-83-2)

Guidance literature:

Diazotization_.Behandlung der Diazoniumsalz-Loesung mit CuSO₄ oder CuCl in wss. HCl in der Waerme;

DOI:10.1039/jr9490003016

upstream raw materials:

4-nitro-3-(trifluoromethyl)benzeneamine

3-chlorotrifluoromethylbenzene

nitric acid

sulfuric acid

Downstream raw materials:

2,5-bis(4-chlorobenzenesulphonyl)benzotrifluoride

diethyl α-methyl-α-(3-trifluoromethyl-4-nitrophenyl)-malonate

Cyano-(4-nitro-3-trifluoromethyl-phenyl)-acetic acid ethyl ester

N,N-dimethyl-4-nitro-3-(trifluoromethyl)aniline

Refernces