3-Nitrobenzotrifluoride

Base Information

• Chemical Name: 3-Nitrobenzotrifluoride
• CAS No.: 98-46-4
• Molecular Formula: C7H4F3NO2
• Molecular Weight: 191.109
• Hs Code.: 29049090
• European Community (EC) Number: 202-670-1
• NSC Number: 10313
• UN Number: 2306
• UNII: GU6L7C6HW3
• DSSTox Substance ID: DTXSID9025794
• Nikkaji Number: J38.271J
• Wikidata: Q27279290
• ChEMBL ID: CHEMBL1906156
• Mol file: 98-46-4.mol

Synonyms:3-Nitrobenzotrifluoride;98-46-4;1-Nitro-3-(trifluoromethyl)benzene;m-Nitrobenzotrifluoride;3-(Trifluoromethyl)nitrobenzene;m-Nitrotrifluorotoluene;Benzene, 1-nitro-3-(trifluoromethyl)-;1,3-Nitrobenzotrifluoride;3-Trifluoromethylnitrobenzene;m-Nitrotrifluortoluol;USAF MA-5;M-(TRIFLUOROMETHYL)NITROBENZENE;3-Nitro-alpha,alpha,alpha-trifluorotoluene;NSC 10313;m-Nitrotrifluortoluol [German];CCRIS 2814;3-Nitro-a,a,a-trifluorotoluene;alpha,alpha,alpha-Trifluoro-3-nitrotoluene;HSDB 4250;EINECS 202-670-1;alpha,alpha,alpha-Trifluoronitrotoluene;UNII-GU6L7C6HW3;GU6L7C6HW3;alpha,alpha,alpha-Trifluoro-m-nitrotoluene;AI3-07485;DTXSID9025794;Toluene, alpha,alpha,alpha-trifluoro-m-nitro-;Toluene, 3-nitro-alpha,alpha,alpha-trifluoro-;NSC-10313;Toluene, .alpha.,.alpha.,.alpha.-trifluoro-m-nitro-;.alpha.,.alpha.,.alpha.-Trifluoro-m-nitrotoluene;.alpha.,.alpha.,.alpha.-Trifluoro-3-nitrotoluene;Toluene, 3-nitro-.alpha.,.alpha.,.alpha.-trifluoro-;MFCD00007260;3-nitro-trifluorotoluene;m-Nitro Benzotrifluoride;WLN: WNR CXFFF;UN 2306 (Salt/Mix);3-Nitrotrifluoromethyl benzene;5-NITROBENZOTRIFLUORIDE;SCHEMBL439710;3-Nitrobenzotrifluoride, 97%;DTXCID205794;CHEMBL1906156;1-trifluoromethyl-3-nitrobenzene;AMY8748;1-nitro-3-trifluoromethyl-benzene;NSC10313;Tox21_200760;.alpha.,.alpha.-Trifluoronitrotoluene;AKOS003630652;LS-2045;CAS-98-46-4;alpha-alpha-alpha-trifluor-3-nitrotoluen;NCGC00091713-01;NCGC00091713-02;NCGC00258314-01;.alpha.,.alpha.-Trifluoro-m-nitrotoluene;AC-10906;AS-12820;A5541;FT-0612077;N0280;Toluene,.alpha.,.alpha.-trifluoro-m-nitro-;.alpha.,.alpha.,.alpha.-Trifluoronitrotoluene;M-(TRIFLUOROMETHYL)NITROBENZENE [HSDB];EN300-207713;3-Nitro-.alpha.,.alpha.,.alpha.-trifluorotoluene;m-Nitro-.alpha.,.alpha.,.alpha.-trifluorotoluene;W-100080;Q27279290;1,3,5-trifluoro-2-methyl-4-nitrobenzene

Chemical Property of 3-Nitrobenzotrifluoride

Chemical Property:

• Appearance/Colour: Clear yellow liquid
• Vapor Pressure: 7.05E-07mmHg at 25°C
• Melting Point: -5 °C
• Refractive Index: n20/D 1.472(lit.)
• Boiling Point: 202.8 °C at 760 mmHg
• Flash Point: 87.8 °C
• PSA: 45.82000
• Density: 1.417 g/cm³
• LogP: 3.13680
• Water Solubility.: 0.4 g/L (20 ºC)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 191.01941286
• Heavy Atom Count: 13
• Complexity: 199
• Transport DOT Label: Poison

Purity/Quality:

≥98% ^*data from raw suppliers

3-Nitrobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,T+,Xi
• Hazard Codes: T+,T,Xi
• Statements: 22-26-36/37/38-52/53-21/22
• Safety Statements: 26-28-36/37-45-61-36/37/39-28A

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitros, Aromatic
• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F

Technology Process of 3-Nitrobenzotrifluoride

There total 64 articles about 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: 94.0%

α,α,α-trifluorotoluene (98-08-8) → 3-trifluoromethylnitrobenzene (98-46-4)

Guidance literature:

With sulfuric acid; nitric acid; at 20 ℃; for 3h;

DOI:10.3184/174751914X13929219796481

Reference yield: 90.0%

m-iodonitrobenzene (645-00-1) + 4-[2,2,2-trifluoro-1-(trimethylsilyloxy)ethyl]morpholine (289706-46-3) → 3-trifluoromethylnitrobenzene (98-46-4)

Guidance literature:

With copper(l) iodide; 1,10-Phenanthroline; cesium fluoride; In diethylene glycol dimethyl ether; at 80 ℃; for 24h; Inert atmosphere;

DOI:10.1002/adsc.201000825

Reference yield: 89.0%

m-nitrobenzene boronic acid (13331-27-6) + (trifluoromethyl)trimethylsilane (81290-20-2) → 3-trifluoromethylnitrobenzene (98-46-4)

Guidance literature:

With potassium fluoride; potassium phosphate; 1,10-Phenanthroline; copper (I) trifluoromethane sulfonate benzene; silver carbonate; In N,N-dimethyl-formamide; at 45 ℃; Inert atmosphere;

DOI:10.1021/ol1023135

upstream raw materials:

α,α,α-trifluorotoluene

maleic anhydride

3-(α,α,α-Trifluoromethyl)nitrobenzene radical anion

para-dinitrobenzene

Downstream raw materials:

maleic anhydride

p-Dinitrobenzol-Monoradikalanion

trifluoromethyl radical

1,1,2,2,3,3,4,4,5,5,6-Undecafluoro-6-trifluoromethyl-cyclohexane

Refernces

• 1、 Capperucci, Antonella,Dalia, Camilla,Tanini, Damiano. "The polyhedral nature of selenium-catalysed reactions: Se(iv) species instead of Se(vi) species make the difference in the on water selenium-mediated oxidation of arylamines". supporting information. p. 5680 - 5686. Retrieved 2021/08/16.
• 2、 -. "o-aminotrifluorotoluene synthesis method". Paragraph 0005; 0013; 0016; 0019. . Retrieved 2020/01/25.