Ethyl 4-Nitrobenzoate

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CAT	APS99774
CAS	99-77-4
MDL Number	MFCD00007351
Synonyms	Ethyl 4-Nitrobenzoate
IUPAC Name	ethyl 4-nitrobenzoate
Molecular Weight	195.17
Molecular Formula	C9H9NO4
Canonical SMILES	CCOC(=O)c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3
InChI Key	PHWSCBWNPZDYRI-UHFFFAOYSA-N
REAXYS Number	1912879

Description	United States Pharmacopeia (USP) Reference Standard
Accurate Mass	195.0532
API Family	Matrix - API Family Benzocaine
Format	Neat
Linear Formula	O2NC6H4CO2C2H5
MP	55-59 °C (lit.)
Shipping	Room Temperature
Size	40MG
Storage Conditions	+5°C
Subcategory	Mikromol, Respiratory drugs, Impurity standards, Anaesthetics, Cardiac drugs and beta blockers
Type	Impurity

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Case Study

Ethyl 4-Nitrobenzoate is Used for the Catalytic Hydrogenation to Ethyl 4-Aminobenzoate Under Mild Conditions

Mironenko, Roman M., et al. Catalysis Communications 114 (2018): 46-50.

Ethyl 4-nitrobenzoate (ENB) serves as a valuable substrate for the catalytic hydrogenation route to ethyl 4-aminobenzoate (EAB), an important intermediate in pharmaceutical and fine chemical synthesis. Recent studies have demonstrated the efficiency of low-loading palladium catalysts (1 wt% Pd) supported on carbon nanoglobules (CNGs) for this transformation under mild liquid-phase conditions (323 K, 0.5 MPa H₂, ethanol solvent).
Among the tested systems, catalysts prepared using Pd precursors with polyhexamethylene carbonate (Pd-PHC) exhibited superior performance. Complete conversion of ENB and 100% selectivity toward EAB were achieved when employing Pd-PHC/CNGs catalysts, particularly those supported on CNGs-3. In contrast, catalysts synthesized with Pd chloride complexes (Pd-CC) showed reduced activity and selectivity, depending on the CNG variant used. For instance, the Pd-CC/CNGs-2 catalyst led to incomplete conversion and formation of side products such as ethyl 4-(hydroxyamino)benzoate (EHAB), diethyl 4,4'-azoxydibenzoate (DAD), and diethyl 4,4'-azobenzenedicarboxylate (DABD).
These findings support a hydrogenation mechanism consistent with the classic Haber pathway, highlighting ENB's utility as a model compound in catalytic hydrogenation studies. Overall, ethyl 4-nitrobenzoate provides a robust platform for evaluating catalyst activity, selectivity, and reaction pathways in the development of high-performance hydrogenation systems.

Ethyl p-Nitrobenzoate for the Interface Engineering of Perovskite Solar Cells: Enhancing Efficiency and Stability

Su, Pengyu, et al. Chemical Engineering Journal 472 (2023): 145077.

Ethyl p-nitrobenzoate (EPN) has recently been explored as a multifunctional interfacial buffer layer material for perovskite solar cells (PSCs), where it plays a pivotal role in improving device performance and operational stability. The integration of EPN at the SnO₂/perovskite interface has been shown to significantly suppress nonradiative recombination, reduce interfacial defects, and alleviate mechanical stress, leading to enhanced charge carrier dynamics.
In a representative fabrication process, EPN was dissolved in ethanol, applied to SnO₂ films via spin-coating, and thermally annealed before perovskite deposition. Density functional theory (DFT) simulations corroborated that EPN effectively passivates surface defects in both SnO₂ and perovskite films due to its electron-withdrawing nitro group and ester functionality, which together contribute to strong interactions with defect sites.
This interface modification strategy led to a remarkable increase in power conversion efficiency, achieving a high PCE of 23.16%. Furthermore, the treated devices demonstrated superior stability under operational conditions compared to untreated controls.
These findings underscore the potential of Ethyl p-nitrobenzoate as a novel interfacial buffer for the next generation of high-efficiency and stable PSCs. Its multifunctionality offers new avenues in the design of interfacial materials tailored for defect passivation and performance enhancement in optoelectronic devices.

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