Ethyl 3,5-dinitrobenzoate

Base Information

• Chemical Name: Ethyl 3,5-dinitrobenzoate
• CAS No.: 618-71-3
• Molecular Formula: C9H8 N2 O6
• Molecular Weight: 240.172
• Hs Code.: 2916399090
• European Community (EC) Number: 210-559-4
• NSC Number: 32741
• DSSTox Substance ID: DTXSID20210801
• Nikkaji Number: J134.788H
• Wikidata: Q83085591
• Mol file: 618-71-3.mol

Synonyms:Ethyl 3,5-dinitrobenzoate;618-71-3;Benzoic acid, 3,5-dinitro-, ethyl ester;EINECS 210-559-4;NSC32741;SCHEMBL1114367;Ethyl 3,5-dinitrobenzoate 99%;DTXSID20210801;Ethyl 3,5-dinitrobenzoate, 99%;3,5-dinitrobenzoic acid ethyl ester;MFCD00007232;NSC 32741;NSC-32741;3,5-dinitro-benzoic acid ethyl ester;AKOS002271179;AKOS015889568;Benzoic acid,5-dinitro-, ethyl ester;CS-0361508;FT-0614717;E79378

Chemical Property of Ethyl 3,5-dinitrobenzoate

Chemical Property:

• Vapor Pressure: 1.39E-05mmHg at 25°C
• Melting Point: 94-95 °C(lit.)
• Refractive Index: 1.5600 (estimate)
• Boiling Point: 367.1°C at 760 mmHg
• Flash Point: 171.8°C
• PSA: 117.94000
• Density: 1.433g/cm³
• LogP: 2.72610
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 240.03823598
• Heavy Atom Count: 17
• Complexity: 298

Purity/Quality:

99.5% ^*data from raw suppliers

Ethyl 3,5-dinitrobenzoate 99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 1995473
• Hazard Codes: Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of Ethyl 3,5-dinitrobenzoate

There total 22 articles about Ethyl 3,5-dinitrobenzoate 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: 98.0%

3,5-dinitrobenzoic acid (99-34-3) + Triethyl orthoacetate (78-39-7) → ethyl 3,5-dinitrobenzoate (618-71-3)

Guidance literature:

at 80 ℃; for 0.5h;

DOI:10.1055/s-2004-829058

Reference yield: 95.0%

ethanol (64-17-5) + 3,5-dinitrobenzoic acid (99-34-3) → ethyl 3,5-dinitrobenzoate (618-71-3)

Guidance literature:

With iron(III) sulfate; sulfuric acid; for 2h; Heating;

DOI:10.1081/SCC-100104461

Reference yield: 84.0%

methyl 3,5-dinitrobenzoate (2702-58-1) + ethanol (64-17-5) → ethyl 3,5-dinitrobenzoate (618-71-3)

Guidance literature:

With indium; iodine; for 32h; Heating;

DOI:10.1021/jo980157y

upstream raw materials:

ethanol

3,5-dinitrobenzoic acid

diethyl ether

ketene diethyl acetal

Downstream raw materials:

Aethyl-3,5-bis(butansulfonamido)benzoat

3-amino-5-nitrobenzohydrazide

N,N'-bis-(3,5-dinitro-benzoyl)-hydrazine

3,5-diaminobenzoic acid ethyl ester

Refernces

• 1、 Umbreit,Houtman. "". . p. 349,350. Retrieved 1967.
• 2、 He, Haifeng,Xia, Hongying,Xia, Qin,Ren, Yanliang,He, Hongwu. "Design and optimization of N-acylhydrazone pyrimidine derivatives as E. coli PDHc E1 inhibitors: Structure-activity relationship analysis, biological evaluation and molecular docking study". . p. 5652 - 5661. Retrieved 2017/10/09.
• 3、 Aziz-ur-Rehman,Arif,Abbasi,Siddiqui,Rasool,Shah. "Synthesis and pharmacological screening: Sulfa derivatives of 2-pipecoline-bearing 1,3,4-oxadiazole core". . p. 328 - 339. Retrieved 2017/07/04.