21667-61-8

Basic information

• Product Name: 3-Fluorobenzoylacetonitrile
• Synonyms: 3-FLUOROBENZOYLACETONITRILE;3-(3'-FLUOROPHENYL)-3-OXOPROPANENITRILE;3-Fluorobenzoylacetonitrile ,98%;3-Oxo-3-(3-fluorophenyl)propanenitrile;3-(3-Fluoro-phenyl)-3-oxo-propionitrile
• CAS NO: 21667-61-8
• Molecular Formula: C₉H₆FNO
• Molecular Weight: 163.15
• Mol File: 21667-61-8.mol
• Article Data: 13

Chemical Properties

• Melting Point: 69-70 °C
• Boiling Point: 304.364 °C at 760 mmHg
• Flash Point: 137.875 °C
• Appearance: /
• Density: 1.207 g/cm³
• Vapor Pressure: 0.000878mmHg at 25°C
• Refractive Index: 1.516
• PKA: 7.18±0.10(Predicted)
• CAS DataBase Reference: 3-Fluorobenzoylacetonitrile(CAS DataBase Reference)
• NIST Chemistry Reference: 3-Fluorobenzoylacetonitrile(21667-61-8)
• EPA Substance Registry System: 3-Fluorobenzoylacetonitrile(21667-61-8)

Safety Data

• Statements: 36/37/38
• Safety Statements: 26-36/37/39
• Hazardous Substances Data: 21667-61-8(Hazardous Substances Data)

Usage

General Description

3-Fluorobenzoylacetonitrile is a chemical compound with the molecular formula C9H6FNO, consisting of a benzene ring with a fluorine substituent and a acetonitrile functional group. It is an organic compound that is commonly used as an intermediate in the synthesis of pharmaceuticals and organic compounds. 3-Fluorobenzoylacetonitrile is often employed as a building block in the production of various medicinal drugs and research chemicals due to its versatile reactivity and ability to undergo various chemical reactions. Additionally, it is known for its use in the development of organic materials and is considered an important compound in the field of organic chemistry.

InChI:InChI=1/C9H6FNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2

Upstream product

• 451-02-5 ethyl 3-fluorobenzoate 
• 75-05-8 acetonitrile 
• 455-38-9 3-fluorobenzoic acid 
• 456-48-4 3-Fluorobenzaldehyde 
• 768-35-4 3-fluorophenylboronic acid 
• 109-77-3 malononitrile 
• 455-68-5 methyl 3-fluorobenzoate 
• 455-36-7 1-(3-fluorophenyl)ethanone 
• 53631-18-8 2-bromo-1-(3-fluorophenyl)ethanone 
• 143-33-9 sodium cyanide 

Downstream Products

• 766519-89-5 5-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine 
• 847774-91-8 1-(tert-butyl)-3-(3-fluorophenyl)-1H-pyrazol-5-amine 

Relevant articles and documents

Potential antiarthritic agents I: Benzoylacetonitriles

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Selective Synthesis of β-Ketonitriles via Catalytic Carbopalladation of Dinitriles

A practical, convenient, and highly selective method of synthesizing β-ketonitriles from the Pd-catalyzed addition of organoboron reagents to dinitriles has been developed. This method provides excellent functional-group tolerance, a broad scope of substrates, and the convenience of using commercially available substrates. The method is expected to show further utility in future synthetic procedures.

Asymmetric Hydroacylation Involving Alkene Isomerization for the Construction of C3-Chirogenic Center

A new transformation pattern for enantioselective intramolecular hydroacylation has been developed involving an alkene isomerization strategy. Proceeding through a five-membered rhodacycle intermediate, 3-enals were converted to C3- or C3,C5-chirogenic cyclopentanones with satisfactory yields, diastereoselectivities, and enantioselectivities. A catalytic cycle has been theoretically calculated and the origin of the stereoselection is rationally explained.