1960-52-7

Basic information

• Product Name: 2-METHYL-4-NITROBENZOTRIFLUORIDE
• Synonyms: 2-METHYL-4-NITROBENZOTRIFLUORIDE;3-Methyl-4-trifluoromethylnitrobenzene;5-nitro-2-(trifluoromethyl)toluene
• CAS NO: 1960-52-7
• Molecular Formula: C₈H₆F₃NO₂
• Molecular Weight: 205.134
• Mol File: 1960-52-7.mol
• Article Data: 6

Chemical Properties

• Boiling Point: 237.437°C at 760 mmHg
• Flash Point: 97.399°C
• Appearance: /
• Density: 1.358g/cm³
• Vapor Pressure: 0.069mmHg at 25°C
• Refractive Index: 1.476
• CAS DataBase Reference: 2-METHYL-4-NITROBENZOTRIFLUORIDE(CAS DataBase Reference)
• NIST Chemistry Reference: 2-METHYL-4-NITROBENZOTRIFLUORIDE(1960-52-7)
• EPA Substance Registry System: 2-METHYL-4-NITROBENZOTRIFLUORIDE(1960-52-7)

Safety Data

• Hazard Codes: Xi
• HazardClass: IRRITANT-HARMFUL
• Hazardous Substances Data: 1960-52-7(Hazardous Substances Data)

Usage

General Description

2-Methyl-4-nitrobenzotrifluoride is a chemical compound with the molecular formula C8H6F3NO2. It is a yellow crystalline solid that is commonly used as an intermediate in the synthesis of pharmaceuticals, agrochemicals, and dyes. 2-METHYL-4-NITROBENZOTRIFLUORIDE is highly flammable and may cause skin and eye irritation upon contact. It should be handled with caution and stored in a cool, dry place away from heat and open flames. 2-Methyl-4-nitrobenzotrifluoride is also known to be harmful if swallowed, inhaled, or absorbed through the skin, and should be kept out of reach of children and pets. Additionally, its use and disposal should adhere to all applicable laws and regulations to minimize environmental impact and health risks.

InChI:InChI=1/C8H6F3NO2/c1-5-4-6(12(13)14)2-3-7(5)8(9,10)11/h2-4H,1H3

Upstream product

• 2314-97-8 iodotrifluoromethane 
• 5326-38-5 2-iodo-5-nitrotoluene 
• 2923-16-2 potassium trifluoroacetate 
• 99-52-5 2-methyl-4-nitro-benzenamine 
• 680-15-9 2,2-difluoro-2-(fluorosulfonyl)acetate 

Downstream Products

• 1227587-81-6 2-(bromomethyl)-4-nitro-1-(trifluoromethyl)benzene 
• 930599-57-8 4-iodo-2-methyl-1-(trifluoromethyl)benzene 
• 1261682-47-6 2-(bromomethyl)-4-iodo-1-(trifluoromethyl)benzene 
• 1445983-30-1 (4-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)(1-(5-iodo-2-(trifluoromethyl)benzylamino)cyclopropyl)methanone 
• 1445985-71-6 methyl 5-(3-((1-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)cyclopropylamino)methyl)-4-(trifluoromethyl)phenyl)pent-4-ynoate 
• 1445985-72-7 methyl 5-(3-((1-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)cyclopropylamino)methyl)-4-(trifluoromethyl)phenyl)pentanoate 
• 1445985-73-8 5-(3-((1-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)cyclopropylamino)methyl)-4-(trifluoromethyl)phenyl)pentanoic acid 
• 1445983-45-8 5-(3-((1-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)cyclopropylamino)methyl)-4-(trifluoromethyl)phenyl)-N-methyl-N-((2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl)pentanamide 
• 1610862-24-2 C₃₃H₃₄Cl₂F₅N₃O₈S 
• 1610862-27-5 benzyl 5-(N-(2-morpholinoethyl)methylsulfonamido)-2-(trifluoromethyl)benzoate 
• 1610862-26-4 5-(N-(2-morpholinoethyl)methylsulfonamido)-2-(trifluoromethyl)benzoic acid 
• 1609677-84-0 3-(4-ethyl-piperazin-1-ylmethyl)-4-trifluoromethyl-phenylamine 
• 1609677-83-9 (5-amino-2-trifluoromethyl-phenyl)-(4-ethyl-piperazin-1-yl)-methanone 
• 1609677-81-7 (4-ethyl-piperazin-1-yl)-(5-nitro-2-trifluoromethyl-phenyl)-methanone 

Relevant articles and documents

Chagas Disease Drug Discovery: Multiparametric Lead Optimization against Trypanosoma cruzi in Acylaminobenzothiazole Series

Acylaminobenzothiazole hits were identified as potential inhibitors of Trypanosoma cruzi replication, a parasite responsible for Chagas disease. We selected compound 1 for lead optimization, aiming to improve in parallel its anti-T. cruzi activity (IC50 = 0.63 μM) and its human metabolic stability (human clearance = 9.57 mL/min/g). A total of 39 analogues of 1 were synthesized and tested in vitro. We established a multiparametric structure-activity relationship, allowing optimization of antiparasite activity, physicochemical parameters, and ADME properties. We identified compound 50 as an advanced lead with an improved anti-T. cruzi activity in vitro (IC50 = 0.079 μM) and an enhanced metabolic stability (human clearance = 0.41 mL/min/g) and opportunity for the oral route of administration. After tolerability assessment, 50 demonstrated a promising in vivo efficacy.

Silver-mediated trifluoromethylation of aryldiazonium salts: Conversion of amino group into trifluoromethyl group

A novel strategy for aromatic trifluoromethylation by converting aromatic amino group into CF3 group is reported herein. This method, which can be considered as trifluoromethylation variation of the classic Sandmeyer reaction, uses readily available aromatic amines as starting materials and is performed under mild conditions.

Rapid and efficient trifluoromethylation of aromatic and heteroaromatic compounds using potassium trifluoroacetate enabled by a flow system

Going to the source: The trifluoromethylation of aryl/heteroaryl iodides has been demonstrated using a flow system, thus enabling a rapid rate of reaction. A broad spectrum of trifluoromethylated compounds was prepared in good to excellent yields using CF3CO2K as the trifluoromethyl source. The process has the advantage of short reaction times and uses convenient [CF3] sources. Copyright