400-31-7

Basic information

• Product Name: 3-Penten-2-one, 1,1,1-trifluoro-4-methyl-
• Synonyms: 3-Penten-2-one, 1,1,1-trifluoro-4-methyl-;1,1,1-trifluoro-4-methyl-3-pentene-2-one;1,1,1-trifluoro-4-methylpent-3-en-2-one;1,1,1-trifluoro-4-methylpent-3-en-2-one(WXC08489)
• CAS NO: 400-31-7
• Molecular Formula: C₆H₇F₃O
• Molecular Weight: 152.11
• Mol File: 400-31-7.mol
• Article Data: 10

Chemical Properties

• Boiling Point: 70.713 °C at 760 mmHg
• Flash Point: 17.886 °C
• Appearance: /
• Density: 1.131 g/cm³
• Vapor Pressure: 127.446mmHg at 25°C
• Refractive Index: 1.367
• CAS DataBase Reference: 3-Penten-2-one, 1,1,1-trifluoro-4-methyl-(CAS DataBase Reference)
• NIST Chemistry Reference: 3-Penten-2-one, 1,1,1-trifluoro-4-methyl-(400-31-7)
• EPA Substance Registry System: 3-Penten-2-one, 1,1,1-trifluoro-4-methyl-(400-31-7)

Safety Data

• HazardClass: IRRITANT
• Hazardous Substances Data: 400-31-7(Hazardous Substances Data)

Usage

General Description

1,1,1-Trifluoro-4-methyl-3-penten-2-one is a chemical compound characterized by the formula C6H7F3O. It is a member of the ketone family, a group of organic compounds that contain a carbonyl group bonded to two other carbon atoms. The unique chemical structure of this compound includes trifluoro and methyl functional groups. Additionally, it has a penten (a five-carbon compound with one double bond) backbone. Its properties, including its reactivity and behavior in different conditions, can be significantly influenced by these features. The specific applications and roles of this compound can vary widely depending on the context, including potential use in industrial or chemical synthesis contexts. However, like many chemical substances, it should be handled with caution to avoid potential hazards.

InChI:InChI=1/C6H7F3O/c1-4(2)3-5(10)6(7,8)9/h3H,1-2H3

Upstream product

• 360-95-2 2,2,2-Trifluoro-1-morpholin-4-yl-ethanone 
• 38614-36-7 2-methylpropen-1-ylmagnesium bromide 
• 4068-48-8 1,1-difluoro-4-methyl-1-nitro-2-trifluoromethyl-pent-4-en-2-ol 
• 33324-92-4 (2-methylallyl)magnesium bromide 
• 104863-67-4 N-methoxy-N-methyltrifluoroacetamide 
• 367-57-7 1,1,1-Trifluoro-2,4-pentanedione 
• 75-16-1 methylmagnesium bromide 

Downstream Products

• 1245526-85-5 1,1,1-trifluoro-4-methyl-4-phenylpentan-2-one 
• 1245526-86-6 1,1,1-trifluoro-4-methyl-4-(3-fluorophenyl)pentan-2-one 
• 727375-64-6 1,1,1-trifluoro-4-(2-methoxyphenyl)-4-methylpentan-2-one 
• 1198785-52-2 4-(2-bromo-4-fluorophenyl)-1,1,1-trifluoro-4-methylpentan-2-one 
• 1257314-43-4 1,1,1-trifluoro-4-methyl-4-(2-vinylphenyl)pentan-2-one 
• 1198785-20-4 (S)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol 
• 866943-85-3 (S)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-((R)-toluene-4-sulfinylmethyl)pentan-2-ol 
• 866943-87-5 (S)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-p-tolylsulfanylmethylpentan-2-ol 
• 609806-82-8 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one 

Relevant articles and documents

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Development of a large scale asymmetric synthesis of the glucocorticoid agonist BI 653048 BS H3PO4

The development of a large scale synthesis of the glucocorticoid agonist BI 653048 BS H3PO4 (1·H3PO4) is presented. A key trifluoromethyl ketone intermediate 22 containing an N-(4-methoxyphenyl)ethyl amide was prepared by an enolization/bromine-magnesium exchange/electrophile trapping reaction. A nonselective propargylation of trifluoromethyl ketone 22 gave the desired diastereomer in 32% yield and with dr = 98:2 from a 1:1 diastereomeric mixture after crystallization. Subsequently, an asymmetric propargylation was developed which provided the desired diastereomer in 4:1 diastereoselectivity and 75% yield with dr = 99:1 after crystallization. The azaindole moiety was efficiently installed by a one-pot cross coupling/indolization reaction. An efficient deprotection of the 4-methoxyphenethyl group was developed using H3PO4/anisole to produce the anisole solvate of the API in high yield and purity. The final form, a phosphoric acid cocrystal, was produced in high yield and purity and with consistent control of particle size.

Nonsteroidal dissociated glucocorticoid agonists containing azaindoles as steroid A-ring mimetics

Syntheses and structure-activity relationships (SAR) of nonsteroidal glucocorticoid receptor (GR) agonists are described. These compounds contain azaindole moieties as A-ring mimetics and display various degrees of in vitro dissociation between gene trans