Ethyl 2-chloro-5-nitrobenzoate

Base Information

• Chemical Name: Ethyl 2-chloro-5-nitrobenzoate
• CAS No.: 16588-17-3
• Molecular Formula: C9H8ClNO4
• Molecular Weight: 229.62
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID70378945
• Nikkaji Number: J578.835H
• Wikidata: Q72473720
• ChEMBL ID: CHEMBL185627
• Mol file: 16588-17-3.mol

Synonyms:ethyl 2-chloro-5-nitrobenzoate;16588-17-3;Ethyl2-chloro-5-nitrobenzoate;2-chloro-5-nitrobenzoic acid ethyl ester;CHEMBL185627;2-Chloro-5-nitro-benzoic acid ethyl ester;ethyl 2-chloro-5-nitro-benzoate;Benzoic acid, 2-chloro-5-nitro-, ethyl ester;SCHEMBL4420346;DTXSID70378945;JXOMCDVAPASMML-UHFFFAOYSA-N;BDBM50154610;MFCD00115803;STK401658;AKOS003235911;AS-9184;CS-0138964;FT-0625949;EN300-7394592;A810678;J-520730;Z53833857

Chemical Property of Ethyl 2-chloro-5-nitrobenzoate

Chemical Property:

• Appearance/Colour: Pale yellow crystal powder
• Vapor Pressure: 0.000177mmHg at 25°C
• Refractive Index: 1.558
• Boiling Point: 329.5 °C at 760 mmHg
• Flash Point: 153.1 °C
• PSA: 72.12000
• Density: 1.369 g/cm³
• LogP: 2.94810
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 229.0141854
• Heavy Atom Count: 15
• Complexity: 253

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 2-chloro-5-nitrobenzoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Cl

Technology Process of Ethyl 2-chloro-5-nitrobenzoate

There total 4 articles about Ethyl 2-chloro-5-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:

ethanol (64-17-5) + 2-chloro-5-nitrobenzoic acid (2516-96-3) → ethyl ester of 2-chloro-5-nitrobenzoic acid (16588-17-3)

Guidance literature:

With sulfuric acid;

Reference yield:

2-chloro-5-nitrobenzoic acid (2516-96-3) → ethyl ester of 2-chloro-5-nitrobenzoic acid (16588-17-3)

Guidance literature:

With sulfuric acid; potassium carbonate; In ethanol;

Reference yield:

5-nitrosalicylic acid (96-97-9) → ethyl ester of 2-chloro-5-nitrobenzoic acid (16588-17-3)

Guidance literature:

Multi-step reaction with 2 steps

1: PCl₅

2: HCl

With hydrogenchloride; phosphorus pentachloride;

upstream raw materials:

ethanol

2-chloro-5-nitrobenzoic acid

5-nitrosalicylic acid

Downstream raw materials:

2-Cyclohexylamino-5-nitro-benzoic acid ethyl ester

N-(3-chloro-4-(thiazol-2-ylmethoxy)phenyl)-6-nitroquinazolin-4-amine

5-(2-chloro-5-nitrophenyl)-1,3,4-oxadiazole-2(3H)-thione

N-(3-((1H-benzo[d]imidazol-1-yl)methyl)-4-chlorophenyl)-6-(2-methoxyphenyl)pyrimidin-4-amine

Refernces

• 1、 Abulkhair, Hamada S.,Eissa, Ibrahim H.,El-Adl, Khaled,ElSohly, Mahmoud A.,Elhendawy, Mostafa A.,Mehany, Ahmed. B. M.,Metwaly, Ahmed M.,Radwan, Mohamed M.,Sakr, Helmy M.,Yousef, Reda G.. "New quinoxaline-2(1H)-ones as potential VEGFR-2 inhibitors: design, synthesis, molecular docking, ADMET profile and anti-proliferative evaluations". . p. 16949 - 16964. Retrieved 2021/09/27.
• 2、 Khanam, Rashmin,Ahmad, Kamal,Hejazi, Iram I.,Siddique, Ibrar A.,Kumar, Vikash,Bhat, Abdul Roouf,Azam, Amir,Athar, Fareeda. "Inhibitory growth evaluation and apoptosis induction in MCF-7 cancer cells by new 5-aryl-2-butylthio-1,3,4-oxadiazole derivatives". . p. 1027 - 1042. Retrieved 2017/10/06.