4-Nitrobenzotrifluoride

Base Information

• Chemical Name: 4-Nitrobenzotrifluoride
• CAS No.: 402-54-0
• Molecular Formula: C7H4 F3 N O2
• Molecular Weight: 191.109
• Hs Code.: 29049090
• European Community (EC) Number: 206-948-3
• NSC Number: 159121
• UN Number: 2306
• DSSTox Substance ID: DTXSID0075281
• Nikkaji Number: J29.530B
• Wikidata: Q72494417
• Mol file: 402-54-0.mol

Synonyms:4-Nitrobenzotrifluoride;402-54-0;1-Nitro-4-(trifluoromethyl)benzene;p-Nitrobenzotrifluoride;Benzene, 1-nitro-4-(trifluoromethyl)-;4-(TRIFLUOROMETHYL)NITROBENZENE;4-Nitro-alpha,alpha,alpha-trifluorotoluene;4-NITRO-A,A,A-TRIFLUOROTOLUENE;NSC 159121;P-TRIFLUOROMETHYLNITROBENZENE;EINECS 206-948-3;4-Nitro-.alpha.,.alpha.,.alpha.-trifluorotoluene;p-nitro-Trifluoromethylphenol;MFCD00007358;4-nitrobenzotrifluorid;SCHEMBL439543;4-Nitrobenzotrifluoride, 98%;p-Nitro(trifluoromethyl)benzene;DTXSID0075281;1-Nitro-4-trifluoromethyl-benzene;4-nitro-1-(trifluoromethyl)benzene;1-nitro-4-(trifluoromethyl)-benzene;NA2306;NSC159121;UN2306;AKOS015889713;AC-4147;AM61516;CS-W015852;NSC-159121;AS-16062;A1677;FT-0619214;N0902;W-106370;Toluene, 4-nitro-.alpha.,.alpha.,.alpha.-trifluoro-;Z56762338

Chemical Property of 4-Nitrobenzotrifluoride

Chemical Property:

• Appearance/Colour: solid
• Vapor Pressure: 0.454mmHg at 25°C
• Melting Point: 37-42 ºC
• Boiling Point: 81-83 ºC (10 mmHg)
• Flash Point: 88 ºC
• PSA: 45.82000
• Density: 1.417g/cm³
• LogP: 3.13680
• Solubility.: soluble in Methanol
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 191.01941286
• Heavy Atom Count: 13
• Complexity: 191
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

1-Nitro-4-(trifluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T+,T,Xi
• Statements: 22-26-36/37/38-21/22
• Safety Statements: 26-28-36/37-45-36/37/39-28A

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(F)(F)F)[N+](=O)[O-]

Technology Process of 4-Nitrobenzotrifluoride

There total 99 articles about 4-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: 99.0%

p-nitrobenzylidyne tribromide (14505-17-0) → p-nitrobenzotrifluoride (402-54-0)

Guidance literature:

With hydrogen fluoride; sodium hydrogencarbonate; In dichloromethane; water;

Reference yield: 98.0%

p-nitrobenzene iodide (636-98-6) + (trifluoromethyl)trimethylsilane (81290-20-2) → p-nitrobenzotrifluoride (402-54-0)

Guidance literature:

With copper(l) iodide; silver fluoride; sodium t-butanolate; N,N`-dimethylethylenediamine; In 1-methyl-pyrrolidin-2-one; at 20 - 90 ℃; for 5.5h; Inert atmosphere;

DOI:10.1021/om200204y

Reference yield: 98.0%

potassium 4-(trifluoromethyl)phenyltrifluoroborate → p-nitrobenzotrifluoride (402-54-0)

Guidance literature:

With bismuth (III) nitrate pentahydrate; In toluene; at 120 ℃; for 0.333333h; Microwave irradiation;

DOI:10.1016/j.tetlet.2014.01.102

upstream raw materials:

p-nitrobenzylidyne tribromide

2-nitro-5-(trifluoromethyl)aniline

4-nitro-benzoic acid

p-nitrobenzene iodide

Downstream raw materials:

4-trifluoromethylphenylamine

acetaldehyde

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

acetone

Refernces

• 1、 Baucom, Kyle D.,Brown, Derek B.,Caille, Seb,Murray, James I.,Quasdorf, Kyle,Silva Elipe, Maria V.. "Ipso Nitration of Aryl Boronic Acids Using Fuming Nitric Acid". supporting information. . Retrieved 2021/06/30.
• 2、 -. "NOVEL METHOD FOR PRODUCING PERFLUOROALKYLATING AGENTS USING MONOHYDROPERFLUOROALKANE AS STARTING MATERIAL, AND METHOD FOR PRODUCING AROMATIC PERFLUOROALKYL COMPOUND USING THE SAME". Paragraph 0138-0139. . Retrieved 2021/04/09.