71682-97-8

Basic information

• Product Name: 3,4-DIFLUOROBENZOYLACETONITRILE
• Synonyms: 3-(3',4'-DIFLUOROPHENYL)-3-OXOPROPANENITRILE;3,4-DIFLUOROBENZOYLACETONITRILE;3,4-DIFLUORO-BETA-OXO-BENZENEPROPANENITRILE;UKRORGSYN-BB BBV-060125;3,4-Difluoro-b-oxo-benzenepropanenitrile;3-(3,4-Difluorophenyl);3-Oxo-3-(3,4-difluorophenyl)propanenitrile
• CAS NO: 71682-97-8
• Molecular Formula: C₉H₅F₂NO
• Molecular Weight: 181.14
• Mol File: 71682-97-8.mol
• Article Data: 5

Chemical Properties

• Boiling Point: 321.3°C at 760 mmHg
• Flash Point: 148.1°C
• Appearance: /
• Density: 1.3g/cm³
• Vapor Pressure: 0.0003mmHg at 25°C
• Refractive Index: 1.497
• CAS DataBase Reference: 3,4-DIFLUOROBENZOYLACETONITRILE(CAS DataBase Reference)
• NIST Chemistry Reference: 3,4-DIFLUOROBENZOYLACETONITRILE(71682-97-8)
• EPA Substance Registry System: 3,4-DIFLUOROBENZOYLACETONITRILE(71682-97-8)

Safety Data

• Statements: 36/37/38
• Safety Statements: 26-36/37/39
• Hazardous Substances Data: 71682-97-8(Hazardous Substances Data)

Usage

Description

3,4-Difluorobenzoylacetonitrile is an organic compound characterized by the presence of two fluorine atoms at the 3rd and 4th positions of a benzene ring, attached to a benzoyl group and an acetonitrile group. It is a key intermediate in the synthesis of various pharmaceutical compounds and has potential applications in the development of novel therapeutic agents.
Used in Pharmaceutical Industry:
3,4-Difluorobenzoylacetonitrile is used as a reactant in the preparation of benzoxazoyl amino cyanopyrimidines, which are negative allosteric mGlu5 modulators. These modulators have potential therapeutic applications in the treatment of anxiety and addiction disorders. The unique structure of 3,4-difluorobenzoylacetonitrile allows for the development of compounds with improved binding affinity and selectivity, leading to more effective treatments for these conditions.

InChI:InChI=1/C9H5F2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2

Upstream product

• 369-33-5 3',4'-difluoroacetophenone 
• 143-33-9 sodium cyanide 
• 367-11-3 ortho-difluorobenzene 
• 40706-98-7 3,4-difluorophenacyl bromide 
• 76903-88-3 3,4-difluorobenzoyl chloride 
• 75-05-8 acetonitrile 
• 144267-96-9 ethyl 3,4-difluorobenzoate 

Downstream Products

• 1139743-02-4 2-amino-4-(3,4-difluorophenyl)thiazole-5-carbonitrile 

Relevant articles and documents

Polysubstituted heterocyclic derivative, preparation method thereof and application of polysubstituted heterocyclic derivative in medicine

The invention provides a polysubstituted heterocyclic derivative, a preparation method thereof and application of the polysubstituted heterocyclic derivative in medicine, and belongs to the technical field of medicinal chemistry. The polysubstituted heterocyclic derivative is a compound shown in a general formula I or II, a pharmaceutically acceptable salt or a solvate of the compound, and the compound can inhibit mRNA demethylase on the protease level and is used for treating diseases related to mRNA demethylase functions.

Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH)

We report the discovery and medicinal chemistry optimization of a novel series of pyrazole-based inhibitors of human lactate dehydrogenase (LDH). Utilization of a quantitative high-throughput screening paradigm facilitated hit identification, while structure-based design and multiparameter optimization enabled the development of compounds with potent enzymatic and cell-based inhibition of LDH enzymatic activity. Lead compounds such as 63 exhibit low nM inhibition of both LDHA and LDHB, submicromolar inhibition of lactate production, and inhibition of glycolysis in MiaPaCa2 pancreatic cancer and A673 sarcoma cells. Moreover, robust target engagement of LDHA by lead compounds was demonstrated using the cellular thermal shift assay (CETSA), and drug-target residence time was determined via SPR. Analysis of these data suggests that drug-target residence time (off-rate) may be an important attribute to consider for obtaining potent cell-based inhibition of this cancer metabolism target.

Cis-2-benzoyl-3-hydroxy-2-alkenonitriles as anti-inflammatory agents

This disclosure describes new compounds and compositions of matter useful as anti-inflammatory agents and as inhibitors of the progressive joint deterioration characteristic of arthritic disease and the methods of meliorating inflammation and of inhibiting joint deterioration in mammals therewith, the novel active ingredients of said compositions of matter being certain substituted cis-2-benozyl-3-hydroxy-2-alkenonitriles and/or the pharmacologically acceptable cationic salts thereof.