1-Fluoro-3-nitro-5-(trifluoromethyl)benzene

Base Information

• Chemical Name: 1-Fluoro-3-nitro-5-(trifluoromethyl)benzene
• CAS No.: 454-73-9
• Molecular Formula: C7H3F4NO2
• Molecular Weight: 209.1
• Hs Code.: 2904909090
• DSSTox Substance ID: DTXSID90570823
• Wikidata: Q72475304
• Mol file: 454-73-9.mol

Synonyms:454-73-9;1-fluoro-3-nitro-5-(trifluoromethyl)benzene;3-Fluoro-5-nitro-1-trifluoromethylbenzene;3-Fluoro-5-nitrobenzotrifluoride;MFCD07779168;3-Fluoro-5-nitrobenzotrifluroide;5-FLUORO-3-(TRIFLUOROMETHYL)NITROBENZENE;Benzene, 1-fluoro-3-nitro-5-(trifluoromethyl)-;SCHEMBL1505899;DTXSID90570823;LPJMOFDMJUNDEW-UHFFFAOYSA-N;3-Fluoro-5-trifluoromethylnitrobenzene;AKOS015890564;AC-5754;CS-W003426;GS-4005;SY030045;3-CHLOROTETRAFLUOROPROPIONYLFLUORIDE;1-fluoro-3-(trifluoromethyl)-5-nitrobenzene;AM20050182;A826815;benzene, 1-fluoro-3-nitro-5-(trifluoromethyl)-;J-512535

Chemical Property of 1-Fluoro-3-nitro-5-(trifluoromethyl)benzene

Chemical Property:

• Boiling Point: 186.028 °C at 760 mmHg
• Flash Point: 66.308 °C
• PSA: 45.82000
• Density: 1.504 g/cm³
• LogP: 3.27590
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform, Methanol
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 209.00999099
• Heavy Atom Count: 14
• Complexity: 225

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Fluoro-5-nitrobenzotrifluoride ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1[N+](=O)[O-])F)C(F)(F)F
• Uses: 3-Fluoro-5-nitrobenzotrifluoride, is a tri-substitiuted benzene derivative used in the preparation of androgen receptor modulators and other pharmaceutical compounds.

Technology Process of 1-Fluoro-3-nitro-5-(trifluoromethyl)benzene

There total 4 articles about 1-Fluoro-3-nitro-5-(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: 82.0%

FSO2CF2CO2Me + 1-fluoro-3-iodo-5-nitrobenzene (3819-88-3) → 1-fluoro-3-(trifluoromethyl)-5-nitrobenzene (454-73-9)

Guidance literature:

In ethyl acetate; N,N-dimethyl-formamide;

Reference yield: 77.0%

3,5-dinitrobenzotrifluoride (401-99-0) → 1-fluoro-3-(trifluoromethyl)-5-nitrobenzene (454-73-9)

Guidance literature:

With potassium fluoride; Phthaloyl dichloride; In sulfolane; at 180 - 200 ℃; for 24h;

Reference yield:

→ 1-fluoro-3-(trifluoromethyl)-5-nitrobenzene (454-73-9)

Guidance literature:

DOI:10.1021/ja01239a056

upstream raw materials:

3,5-dinitrobenzotrifluoride

4-chloro-3,5-dinitrobenzotrifluoride

1-fluoro-3-iodo-5-nitrobenzene

Downstream raw materials:

acetic acid-(3-fluoro-5-trifluoromethyl-anilide)

3,5'-dinitro-5,5'-bis-trifluoromethyldiphenyl ether

Refernces

• 1、 -. "PYRROLOPYRIMIDINE COMPOUNDS AND THEIR USE AS JANUS KINASE MODULATORS". Page/Page column 107. . Retrieved 2009/05/28.
• 2、 Mishani,Bonasera,Rozen,Ortu,Gazit,Levitzki. "Fluorinated EGFR-TK inhibitor-based tracers for PET". . p. S27-S29. Retrieved 2007/10/03.