Ethyl p-nitrobenzoate

Base Information

• Chemical Name: Ethyl p-nitrobenzoate
• CAS No.: 99-77-4
• Molecular Formula: C9H9NO4
• Molecular Weight: 195.175
• Hs Code.: 29163990
• European Community (EC) Number: 202-786-2
• NSC Number: 6763
• UNII: 1OCH6Y8NAR
• DSSTox Substance ID: DTXSID1052666
• Nikkaji Number: J92.428H
• Wikidata: Q27252689
• ChEMBL ID: CHEMBL2260715
• Mol file: 99-77-4.mol

Synonyms:Benzoicacid, p-nitro-, ethyl ester (6CI,8CI);4-(Ethoxycarbonyl)nitrobenzene;4-Ethoxycarbonyl-1-nitrobenzene;4-Nitrobenzoic acid ethyl ester;Ethyl4-nitrobenzoate;

Chemical Property of Ethyl p-nitrobenzoate

Chemical Property:

• Appearance/Colour: yellow crystalline powder
• Vapor Pressure: 0.00045mmHg at 25°C
• Melting Point: 55-59 °C(lit.)
• Refractive Index: 1.544
• Boiling Point: 315 °C at 760 mmHg
• Flash Point: 148.2 °C
• PSA: 72.12000
• Density: 1.253 g/cm³
• LogP: 2.29470
• Storage Temp.: Store below +30°C.
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 195.05315777
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

98% ^*data from raw suppliers

Ethyl 4-nitrobenzoate ^*data from reagent suppliers

Safty Information:

• Statements: 33
• Safety Statements: 22-24/25

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
• Uses: Ethyl 4-Nitrobenzoate is used in preparation of p-dimethylaminobenzoate compounds.

Technology Process of Ethyl p-nitrobenzoate

There total 129 articles about Ethyl p-nitrobenzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 91.0%

4-nitrobenzamide (619-80-7) → ethyl 4-nitrobenzoate (99-77-4) + 4-nitrobenzonitrile (619-72-7)

Guidance literature:

With tetraethoxy tellurium(IV); In tetrachloromethane; for 18h; Heating;

DOI:10.1246/bcsj.67.1759

Reference yield: 64.0%

ethanol (64-17-5) + di(methoxycarbonyl)methylene tri-isobutylphosphorane + 4-nitro-benzoic acid (62-23-7) → 4-nitrobenzoic acid methyl ester (619-50-1) + ethyl 4-nitrobenzoate (99-77-4)

Guidance literature:

Reference yield: 60.0%

4-nitrobenzyl chloride (619-73-8) + ethanol (64-17-5) → ethyl 4-nitrobenzoate (99-77-4) + 4-nitrobenzonitrile (619-72-7)

Guidance literature:

With 2,3'-bipyridine; ammonium hydroxide; copper(l) iodide; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; oxygen; at 20 ℃; for 24h;

DOI:10.1021/ol400459y

upstream raw materials:

ethanol

4-nitrobenzoic acid methyl ester

benzoic-p-nitrobenzoic anhydride

S-(4-nitrobenzoyl)-O-ethyldithiocarbonate

Downstream raw materials:

N-(2-morpholinoethyl)-4-nitrobenzamide

4-nitrobenzoic acid methyl ester

n-octyl p-nitrobenzoate

dodecyl 4-nitrobenzoate

Refernces

• 1、 Adole, Vishnu A.,Chobe, Santosh S.,Dhonnar, Sunil L.,Jagdale, Bapu S.,More, Rahul A.,Sadgir, Nutan V.. "Synthesis, spectral analysis, antibacterial, antifungal, antioxidant and hemolytic activity studies of some new 2,5-disubstituted-1,3,4-oxadiazoles". . . Retrieved 2022/01/04.
• 2、 Aepuru, Radhamanohar,Bustamante, Tatiana M.,Campos, Cristian H.,Leal-Villarroel, Edgardo,Mangalaraja, Ramalinga Viswanathan,Shanmugaraj, Krishnamoorthy,Torres, Cecilia C.,Vinoth, Victor. "Catalytic production of anilines by nitro-compounds hydrogenation over highly recyclable platinum nanoparticles supported on halloysite nanotubes". . . Retrieved 2021/07/28.