1,3,5-Trifluoro-2-nitrobenzene

Base Information

• Chemical Name: 1,3,5-Trifluoro-2-nitrobenzene
• CAS No.: 315-14-0
• Molecular Formula: C6H2F3NO2
• Molecular Weight: 177.083
• Hs Code.: 29049090
• European Community (EC) Number: 206-248-8
• NSC Number: 10247
• UNII: L3XM2GS9E4
• DSSTox Substance ID: DTXSID80185400
• Nikkaji Number: J193.732D
• Wikidata: Q72513134
• Mol file: 315-14-0.mol

Synonyms:1,3,5-Trifluoro-2-nitrobenzene;315-14-0;2,4,6-Trifluoronitrobenzene;Benzene, 1,3,5-trifluoro-2-nitro-;C6H2F3NO2;MFCD00014687;EINECS 206-248-8;NSC-10247;2,2,6-trifluoronitrobenzene;1,3,5-trifluoro-2-nitro-benzene;NSC10247;L3XM2GS9E4;1,3,5-trifluoronitrobenzene;2,4,6 trifluoronitrobenzene;SCHEMBL104470;SCHEMBL17347356;PWRFDGYYJWQIAB-UHFFFAOYSA-;2,4,6-trifluoro-1-nitrobenzene;DTXSID80185400;2,4,6-Trifluoronitrobenzene, 98%;NSC 10247;AKOS006223684;AC-1783;CS-W020685;AS-14418;SY022995;FT-0606509;T1681;A20886;EN300-113886;W-106895;2-Nitro-1,3,5-trifluorobenzene;4-fluroaniline;,4,6-Trifluoro-1-nitrobenzene

Chemical Property of 1,3,5-Trifluoro-2-nitrobenzene

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 1.05mmHg at 25°C
• Melting Point: 3.5 °C(lit.)
• Refractive Index: n20/D 1.477(lit.)
• Boiling Point: 183.5 °C at 760 mmHg
• Flash Point: 81.3 °C
• PSA: 45.82000
• Density: 1.554 g/cm³
• LogP: 2.53530
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 177.00376279
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

98% ^*data from raw suppliers

2,4,6-Trifluoronitrobenzene ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1F)[N+](=O)[O-])F)F
• Uses: 2,4,6-Trifluoronitrobenzene has been used in preparation of 4-methoxy-2,6-difluoroanilines, versatile building blocks in medicinal chemistry.

Technology Process of 1,3,5-Trifluoro-2-nitrobenzene

There total 7 articles about 1,3,5-Trifluoro-2-nitrobenzene 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: 86.0%

1,3,5-trifluorobenzene (372-38-3) → 1,3,5-trifluoro-2-nitrobenzene (315-14-0)

Guidance literature:

With sulfuric acid; nitric acid; Ambient temperature;

DOI:10.1111/j.2042-7158.1993.tb07099.x

Reference yield:

2,4,6-trichloronitrobenzene (18708-70-8) → 1,3,5-trifluoro-2-nitrobenzene (315-14-0)

Guidance literature:

With potassium fluoride; dimethyl sulfoxide; at 180 ℃;

DOI:10.1021/ja01604a022

Reference yield:

1,3-difluoro-5-nitrobenzene (2265-94-3) → 1,3,5-trifluoro-2-nitrobenzene (315-14-0)

Guidance literature:

Multi-step reaction with 3 steps

1: iron; aqueous NH₄Cl

3: sulfuric acid; concentrated aqueous nitric acid

With sulfuric acid; nitric acid; iron; ammonium chloride;

DOI:10.1021/ja01145a055

upstream raw materials:

1,3,5-trifluorobenzene

2,4,6-trichloronitrobenzene

1,3-difluoro-5-nitrobenzene

2-amino-3,5-difluoronitrobenzene

Downstream raw materials:

3,5-diiodo-2,4,6-trifluoronitrobenzene

5-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-1H-pyrazol-3-amine

3,5-Dimethoxy-2-nitrobenzenamine

3,5-difluoro-N-(2-fluoro-4-iodophenyl)-2-nitroaniline

Refernces

• 1、 Malamas, Michael S.,Ni, Yike,Erdei, James,Stange, Hans,Schindler, Rudolf,Lankau, Hans-Joachim,Grunwald, Christian,Fan, Kristi Yi,Parris, Kevin,Langen, Barbara,Egerland, Ute,Hage, Thorsten,Marquis, Karen L.,Grauer, Steve,Brennan, Julie,Navarra, Rachel,Graf, Radka,Harrison, Boyd L.,Robichaud, Albert,Kronbach, Thomas,Pangalos, Menelas N.,Hoefgen, Norbert,Brandon, Nicholas J.. "Highly potent, selective, and orally active phosphodiesterase 10A inhibitors". scheme or table. p. 7621 - 7638. Retrieved 2012/01/05.
• 2、 O'Neill, Paul M.,Harrison, Anthony C.,Storr, Richard C.,Hawley, Shaun R.,Ward, Stephen A.,Park, B. Kevin. "The Effect of Fluorine Substitution on the Metabolism and Antimalarial Activity of Amodiaquine". . p. 1362 - 1370. Retrieved 2007/10/02.