780-31-4

Basic information

• Product Name: METHYL 4-(TRIFLUOROMETHOXY)BENZOATE
• Synonyms: METHYL 4-(TRIFLUOROMETHOXY)BENZOATE;RARECHEM AL BF 0284;Methyl 4-(trifluoromethoxy)benzoate 97%;Methyl4-(trifluoromethoxy)benzoate97%
• CAS NO: 780-31-4
• Molecular Formula: C₉H₇F₃O₃
• Molecular Weight: 220.15
• Product Categories: Benzene series
• Mol File: 780-31-4.mol
• Article Data: 12

Chemical Properties

• Boiling Point: 78 °C
• Flash Point: 79.9 °C
• Appearance: /
• Density: 1.312 g/cm³
• Vapor Pressure: 8.99mmHg at 25°C
• Refractive Index: 1.432
• Storage Temp.: Sealed in dry,Room Temperature
• CAS DataBase Reference: METHYL 4-(TRIFLUOROMETHOXY)BENZOATE(CAS DataBase Reference)
• NIST Chemistry Reference: METHYL 4-(TRIFLUOROMETHOXY)BENZOATE(780-31-4)
• EPA Substance Registry System: METHYL 4-(TRIFLUOROMETHOXY)BENZOATE(780-31-4)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39
• HazardClass: IRRITANT
• Hazardous Substances Data: 780-31-4(Hazardous Substances Data)

Usage

General Description

Methyl 4-(trifluoromethoxy)benzoate is a chemical compound with the molecular formula C9H7F3O3. It is a colorless liquid with a strong odor, and is often used as a flavoring and fragrance agent in perfumes and cosmetics. It is also used as an intermediate in the synthesis of pharmaceuticals and agrochemicals. Methyl 4-(trifluoromethoxy)benzoate is known for its low toxicity and is considered to be relatively safe for use in various applications. It is important to handle and store this chemical with care to avoid any potential hazards associated with exposure.

InChI:InChI=1/C7H3ClF4/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H

Upstream product

• 93-58-3 benzoic acid methyl ester 
• 927-84-4 bis(trifluoromethyl)peroxide 
• 67-56-1 methanol 
• 36823-88-8 4-(trifluoromethoxy)benzoyl chloride 
• 407-14-7 1-bromo-4-(trifluoromethoxy)benzene 
• 330-12-1 4-trifluoromethoxybenzoic acid 
• 3186-53-6 O-methyl S-p-methylphenyl thiocarbonate 
• 139301-27-2 4-trifluoromethoxyphenylboronic acid 

Downstream Products

• 175277-18-6 4-trifluoromethoxybenzoyl hydrazine 
• 1235562-92-1 4-trifluoromethoxy-N'-(3,5-dibromo-2-hydroxybenzylidene)benzohydrazide 
• 1392206-05-1 tris[4-(trifluoromethoxy)phenyl]methanol 
• 1571034-36-0 1-(1-((2-(4-methylpiperazin-1-yl)pyridin-4-yl)methyl)-6-oxo-1,6-dihydropyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)propane-1,3-dione 
• 1571034-60-0 1-(3-(4-(methylsulfonyl)piperidin-1-yl)benzyl)-5-(5-(4-(trifluoromethoxy)phenyl)isoxazol-3-yl)pyridin-2(1H)-one 
• 1571034-72-4 1-(3-bromobenzyl)-5-(5-(4-(trifluoromethoxy)phenyl)isoxazol-3-yl)pyridin-2(1H)-one 
• 1571034-24-6 5-(5-(4-(trifluoromethoxy)phenyl)isoxazol-3-yl)pyridin-2(1H)-one 

Relevant articles and documents

Radical C?H Trifluoromethoxylation of (Hetero)arenes with Bis(trifluoromethyl)peroxide

Trifluoromethoxylated (hetero)arenes are of great interest for several disciplines, especially in agro- and medicinal chemistry. Radical C?H trifluoromethoxylation of (hetero)arenes represents an attractive approach to prepare such compounds, but the high cost and low atom economy of existing .OCF3 radical sources make them unsuitable for the large-scale synthesis of trifluoromethoxylated building blocks. Herein, we introduce bis(trifluoromethyl)peroxide (BTMP, CF3OOCF3) as a practical and efficient trifluoromethoxylating reagent that is easily accessible from inexpensive bulk chemicals. Using either visible light photoredox or TEMPO catalysis, trifluoromethoxylated arenes could be prepared in good yields under mild conditions directly from unactivated aromatics. Moreover, TEMPO catalysis allowed for the one-step synthesis of valuable pyridine derivatives, which have been previously prepared via multi-step approaches.

Palladium-Catalyzed, Copper(I)-Promoted Methoxycarbonylation of Arylboronic Acids with O-Methyl S-Aryl Thiocarbonates

Here, we report O-methyl S-aryl thiocarbonates as a versatile esterification reagent for palladium-catalyzed methoxycarbonylation of arylboronic acid in the presence of copper(I) thiophene-2-carboxylate (CuTC). The reaction condition is mild, and a variety of substituents including sensitive-Cl,-Br, and free-NH2 could be tolerated. Further applications in the late-stage esterification of some pharmaceutical drugs demonstrate the broad utility of this method.

Redox-Neutral TEMPO Catalysis: Direct Radical (Hetero)Aryl C?H Di- and Trifluoromethoxylation

Applications of TEMPO. catalysis for the development of redox-neutral transformations are rare. Reported here is the first TEMPO.-catalyzed, redox-neutral C?H di- and trifluoromethoxylation of (hetero)arenes. The reaction exhibits a broad substrate scope, has high functional-group tolerance, and can be employed for the late-stage functionalization of complex druglike molecules. Kinetic measurements, isolation and resubjection of catalytic intermediates, UV/Vis studies, and DFT calculations support the proposed oxidative TEMPO./TEMPO+ redox catalytic cycle. Mechanistic studies also suggest that Li2CO3 plays an important role in preventing catalyst deactivation. These findings will provide new insights into the design and development of novel reactions through redox-neutral TEMPO. catalysis.