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

• 455-68-5 methyl 3-fluorobenzoate 
• 75-05-8 acetonitrile 
• 451-02-5 ethyl 3-fluorobenzoate 
• 455-38-9 3-fluorobenzoic acid 
• 456-48-4 3-Fluorobenzaldehyde 
• 768-35-4 3-fluorophenylboronic acid 
• 109-77-3 malononitrile 
• 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 
• 1204114-10-2 C₉H₈FNO 
• 948881-91-2 C₁₈H₂₃FN₄O 
• 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.

Modular synthesis and antiproliferative activity of new dihydro-1H-pyrazolo[1,3-b]pyridine embelin derivatives

A set of new dihydro-1H-pyrazolo[1,3-b]pyridine and pyrazolo[1,3-b]pyridine embelin derivatives was synthesized through a multicomponent reaction from natural embelin, 3-substituted-5-aminopyrazoles and aldehydes. The synthesized compounds were evaluated against three hematologic tumor cell lines, HEL (acute erythroid leukemia), K-562 (chronic myeloid leukemia) and HL-60 (acute myeloid leukemia), and five breast cancer cell lines (SKBR3, MCF-7, MDA-MB-231, BT-549, HS-578T). The primate non-malignant kidney Vero cell line was used as the control of cytotoxicity. From the obtained results, some structure–activity relationships were out-lined. Furthermore, in silico prediction of physicochemical properties and ADME parameters were determined for the derivatives with the best antiproliferative values.