2-Methyl-5-nitrobenzotrifluoride

Base Information

• Chemical Name: 2-Methyl-5-nitrobenzotrifluoride
• CAS No.: 89976-12-5
• Molecular Formula: C8H6F3NO2
• Molecular Weight: 205.136
• Hs Code.: 2904909090
• European Community (EC) Number: 806-491-5
• DSSTox Substance ID: DTXSID90379550
• Nikkaji Number: J1.198.311A
• Wikidata: Q72493505
• Mol file: 89976-12-5.mol

Synonyms:2-Methyl-5-nitrobenzotrifluoride;89976-12-5;1-methyl-4-nitro-2-(trifluoromethyl)benzene;4-Nitro-2-(trifluoromethyl)toluene;2-(trifluoromethyl)-4-nitrotoluene;MFCD01631684;BENZENE, 1-METHYL-4-NITRO-2-(TRIFLUOROMETHYL)-;4-NITRO-2-TRIFLUOROMETHYLTOLUENE;1-Methyl-4-nitro-2-trifluoromethyl-benzene;3-TRIFLUOROMETHYL-4-METHYLNITROBENZENE;SCHEMBL589254;DTXSID90379550;BCP05883;4-nitro-2-(trifluoromethyl) toluene;CL8839;AKOS003587370;AM62311;CS-W004780;3-(Trifluoromethyl)-4-methylnitrobenzene;1-methyl-4-nitro-2-trifluormethylbenzene;AC-23596;AS-18657;SY014047;1-Methyl-4-nitro-2-trifluoromethylbenzene;1-Methyl-2-(trifluoromethyl)-4-nitrobenzene;FT-0642152;M2798;A21488;EN300-105228;J-504953

Chemical Property of 2-Methyl-5-nitrobenzotrifluoride

Chemical Property:

• Vapor Pressure: 0.167mmHg at 25°C
• Melting Point: 34-35 °C
• Refractive Index: 1.476
• Boiling Point: 220.459 °C at 760 mmHg
• Flash Point: 87.131 °C
• PSA: 45.82000
• Density: 1.358 g/cm³
• LogP: 3.44520
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Sensitive.: Moisture Sensitive
• Water Solubility.: Slightly soluble in water.
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 205.03506292
• Heavy Atom Count: 14
• Complexity: 224

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F

Technology Process of 2-Methyl-5-nitrobenzotrifluoride

There total 9 articles about 2-Methyl-5-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: 97.0%

2-methylbenzotrifluoride (13630-19-8) → 1-methyl-4-nitro-2-(trifluoromethyl) benzene (89976-12-5)

Guidance literature:

With sulfuric acid; nitric acid; at 10 ℃; for 2h; Temperature;

Reference yield: 83.0%

2-bromo-5-nitro-benzotrifluoride (367-67-9) + potassium trifluoro(methyl)boranuide → 1-methyl-4-nitro-2-(trifluoromethyl) benzene (89976-12-5)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; water; caesium carbonate; In tetrahydrofuran; Heating;

DOI:10.1021/jo0343331

Reference yield: 77.0%

Trimethylboroxine (823-96-1) + 4-chloro-3-(trifluoromethyl)nitrobenzene (777-37-7) → 1-methyl-4-nitro-2-(trifluoromethyl) benzene (89976-12-5)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate; In 1,4-dioxane; water; for 24h; Heating;

DOI:10.1016/S0040-4039(00)01038-8

upstream raw materials:

5-methyl-2-nitro-4-triflouromethyl-phenylamine

Trimethylboroxine

4-chloro-3-(trifluoromethyl)nitrobenzene

2-bromo-5-nitro-benzotrifluoride

Downstream raw materials:

ponatinib

4-nitro-2-(trifluoromethyl)benzyl acetate

4-amino-2-(trifluoromethyl)benzyl acetate

3-(trifluoromethyl)-4-methylaniline

Refernces

• 1、 Molander, Gary A.,Yun, Chang-Soo,Ribagorda, Maria,Biolatto, Betina. "B-alkyl suzuki-miyaura cross-coupling reactions with air-stable potassium alkyltrifluoroborates". . p. 5534 - 5539. Retrieved 2007/10/03.