70988-04-4

Basic information

• Product Name: 3-(3',5'-DIMETHOXYPHENYL)-3-OXOPROPANENITRILE
• Synonyms: 3-(3',5'-DIMETHOXYPHENYL)-3-OXOPROPANENITRILE;3-(3,5-DIMETHOXYPHENYL)-3-OXOPROPANENITRILE;3,5-DIMETHOXYBENZOYLACETONITRILE
• CAS NO: 70988-04-4
• Molecular Formula: C₁₁H₁₁NO₃
• Molecular Weight: 205.21
• Mol File: 70988-04-4.mol
• Article Data: 2

Chemical Properties

• Melting Point: 121-123°C
• Boiling Point: 452.4 °C at 760 mmHg
• Flash Point: 227.4 °C
• Appearance: /
• Density: 1.301g/cm³
• Vapor Pressure: 1.18E-05mmHg at 25°C
• Refractive Index: 1.517
• PKA: 7.35±0.10(Predicted)
• CAS DataBase Reference: 3-(3',5'-DIMETHOXYPHENYL)-3-OXOPROPANENITRILE(CAS DataBase Reference)
• NIST Chemistry Reference: 3-(3',5'-DIMETHOXYPHENYL)-3-OXOPROPANENITRILE(70988-04-4)
• EPA Substance Registry System: 3-(3',5'-DIMETHOXYPHENYL)-3-OXOPROPANENITRILE(70988-04-4)

Safety Data

• Hazard Codes: Xi
• HazardClass: IRRITANT
• Hazardous Substances Data: 70988-04-4(Hazardous Substances Data)

Usage

General Description

3-(3',5'-dimethoxyphenyl)-3-oxopropanenitrile is a chemical compound with the molecular formula C12H11NO4. It is a nitrile derivative of 3,4,5-trimethoxybenzaldehyde and is commonly used in organic synthesis as a building block for the preparation of various pharmaceuticals and agrochemicals. The compound has demonstrated potential biological activity, including antifungal and anti-inflammatory properties, and has been studied for its potential as a therapeutic agent. It is important to handle this chemical with care as it may pose health and environmental risks if not handled properly.

InChI:InChI=1/C11H11NO3/c1-14-9-5-8(11(13)3-4-12)6-10(7-9)15-2/h5-7H,3H2,1-2H3

Upstream product

• 1116-98-9 cyanoacetic acid tert-butyl ester 
• 20469-65-2 1-bromo-3,5-dimethoxybenzene 
• 82102-37-2 9-methyl-9H-fluorene-9-carbonyl chloride 
• 17275-82-0 ethyl 3,5-dimethoxybenzoate 
• 75-05-8 acetonitrile 

Downstream Products

• 569655-99-8 5-(3,5-dimethoxy-phenyl)-2H-pyrazol-3-ylamine 
• 1198105-26-8 3-(3,5-dimethoxyphenyl)propiolonitrile 
• 1152647-74-9 5-(3,5-dimethoxy-phenyl)-2-methyl-2H-pyrazol-3-ylamine 
• 1312949-29-3 ethyl 2-((3-(3,5-dimethoxyphenyl)-1,4-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)oxy)acetate 
• 1312949-28-2 3-(3,5-dimethoxyphenyl)-1,4-dimethyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one 
• 1312949-30-6 [3-(3,5-Dimethoxy-phenyl)-1,4-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yloxy]-acetic acid 
• 1312946-75-0 (S)-2-((3-(3,5-dimethoxyphenyl)-1,4-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)oxy)-N-(1-(4-methoxyphenyl)ethyl)acetamide 
• 179327-22-1 (2-amino-4,5-dimethyl-thiophen-3-yl)-(3,5-dimethoxy-phenyl)-methanone 
• 179327-37-8 6-chloromethyl-4-(3,5-dimethoxy-phenyl)-2,3-dimethyl-thieno[2,3-b]pyridine-5-carboxylic acid ethyl ester 

Relevant articles and documents

Palladium-Catalyzed Carbonylative α-Arylation of tert -Butyl Cyanoacetate with (Hetero)aryl Bromides

A three-component coupling protocol has been developed for the generation of 3-oxo-3-(hetero)arylpropanenitriles via a carbonylative palladium-catalyzed α-arylation of tert-butyl 2-cyanoacetates with (hetero)aryl bromides followed by an acid-mediated decarboxylation step. Through the combination of only a stoichiometric loading of carbon monoxide and mild basic reaction conditions such as MgCl2 and dicyclohexylmethylamine for the deprotonation step, an excellent functional group tolerance was ensured for the methodology. Through the use of 13C-labeled carbon monoxide generated from 13COgen, the corresponding 13C-isotopically labeled β-ketonitriles were obtained, and these products could subsequently be converted into cyanoalkynes and 3-cyanobenzofurans with site specific 13C-isotope labeling. (Chemical Equation Presented).