35998-99-3

Basic information

• Product Name: Ethyl 3,4-dinitrobenzoate
• Synonyms: Ethyl 3,4-dinitrobenzoate
• CAS NO: 35998-99-3
• Molecular Formula: C₉H₈N₂O₆
• Molecular Weight: 240.16962
• Mol File: 35998-99-3.mol
• Article Data: 4

Chemical Properties

• Boiling Point: 411.1±30.0 °C(Predicted)
• Appearance: /
• Density: 1.433±0.06 g/cm3(Predicted)
• CAS DataBase Reference: Ethyl 3,4-dinitrobenzoate(CAS DataBase Reference)
• NIST Chemistry Reference: Ethyl 3,4-dinitrobenzoate(35998-99-3)
• EPA Substance Registry System: Ethyl 3,4-dinitrobenzoate(35998-99-3)

Safety Data

• Hazardous Substances Data: 35998-99-3(Hazardous Substances Data)

Upstream product

• 64-17-5 ethanol 
• 528-45-0 3,4-dinitrobenzoic acid 
• 24376-18-9 3,4-dinitrobenzoyl chloride 
• 75-03-6 ethyl iodide 
• 123557-25-5 tetramethylammonium 3,4-dinitrobenzoate 
• 99-08-1 1-methyl-3-nitrobenzene 
• 610-39-9 3,4-Dinitrotoluene 

Downstream Products

• 717-37-3 2-methyl-1(3)H-benzoimidazole-5-carboxylic acid ethyl ester 

Relevant articles and documents

Study of synthesis and cardiovascular activity of some furoxan derivatives as potential NO-donors

A series of hybrid molecules incorporating the furoxan and nicorandil moieties were designed as potential NO donors with cardiovascular and cerebrovascular activities. Thirty-six target molecules were successfully synthesized by conventional methods and characterized by infrared spectroscopy, 1H-NMR spectroscopy and high resolution mass spectra. The compounds were tested for their effects on KCl-induced contraction of rabbit thoracic aorta whose endothelium was denuded. Eight compounds were found to reduce KCl-induced contraction by more than 30% at 10 μM. All except one of these compounds are characterized by the presence of electron withdrawing groups in the phenyl ring attached via an amide or ester linkage to the furoxan moiety. The nature of the terminal carbonyl linkage (ester or amide) and the length or type of the alkyl chain bridging the two carbonyl functions have little effect on the activity. One of the active compounds, N-(4- methoxy-benzoyl)-N'-[3-methylfuroxanyl-4-carbonyl)piperazine (17i) was tested for hypotensive effects on anaesthetized rats at 1.5 mg/kg, and found to demonstrate a gradual and sustained hypotensive effect. The results suggest that the furoxannicorandil derivatives are a useful lead in the design of NO- donor compounds for hypertension.

Reaction enthalpy of nucleophilic substitution of ethyl iodide in acetonitrile and its mechanistic significance

Enthalpies of reaction for nucleophilic substitution of ethyl iodide have systematically been determined in acetonitrile. Through the concurrent analysis of empirical correlations between the reaction enthalpies and the specific interaction enthalpies for relevant anions with those between the logarithmic rates and the specific interaction enthalpies, partial desolvation accompanying activation has been deduced to be the major contributor to activation thermodynamic parameters, while the propensity of the reacting central atom in the nucleophilic anion plays a crucial role in determining reaction thermodynamic parameters. Semi-empirical molecular orbital calculations have supported these ideas. The application of the Marcus equation to the analysis of reaction characteristics in these reactions is discussed.