Methyl 3,5-dinitrobenzoate

Base Information

• Chemical Name: Methyl 3,5-dinitrobenzoate
• CAS No.: 2702-58-1
• Molecular Formula: C8H6N2O6
• Molecular Weight: 226.145
• Hs Code.: 29163990
• European Community (EC) Number: 220-289-9
• NSC Number: 7317
• UNII: UB421R8G90
• DSSTox Substance ID: DTXSID60871874
• Nikkaji Number: J192.209B
• Wikidata: Q72490290
• ChEMBL ID: CHEMBL2252127
• Mol file: 2702-58-1.mol

Synonyms:Methyl 3,5-dinitrobenzoate;2702-58-1;Benzoic acid, 3,5-dinitro-, methyl ester;Methyl3,5-dinitrobenzoate;UB421R8G90;NSC 7317;NSC-7317;EINECS 220-289-9;MFCD00017016;3,5-dinitro-benzoic acid methyl ester;Methyl 3,5-Dinitrobenzoate,99%;U300;D0X5AN;SCHEMBL418416;UNII-UB421R8G90;CHEMBL2252127;DTXSID60871874;NSC7317;Methyl 3,5-dinitrobenzoate, 99%;AMY31783;BBL000013;STK386186;3,5-Dinitrobenzoic acid methyl ester;AKOS001027311;GS-3276;AC-25711;SY074610;FT-0628516;VU0549299-1;EN300-264678;AC-907/34105063;J-019713;W-107136;Z56823064;F9995-0127;Methyl 3,5-dinitrobenzoate, Standard for quantitative NMR, TraceCERT(R)

Chemical Property of Methyl 3,5-dinitrobenzoate

Chemical Property:

• Appearance/Colour: pale yellow crystalline powder
• Vapor Pressure: 2.81E-05mmHg at 25°C
• Melting Point: 107-109 °C
• Refractive Index: 1.592
• Boiling Point: 357.0±22.0 °C at 760 mmHg
• Flash Point: 174.1±24.3 °C
• PSA: 117.94000
• Density: 1.5±0.1 g/cm³
• LogP: 2.33600
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 226.02258592
• Heavy Atom Count: 16
• Complexity: 285

Purity/Quality:

99.0% min ^*data from raw suppliers

Methyl 3,5-dinitrobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of Methyl 3,5-dinitrobenzoate

There total 33 articles about Methyl 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: 99.0%

methanol (67-56-1) + 3,5-dinitrobenzoic acid (99-34-3) → methyl 3,5-dinitrobenzoate (2702-58-1)

Guidance literature:

With thionyl chloride; at 0 - 20 ℃;

Reference yield: 98.0%

methanol (67-56-1) + 3,5-dinitrobenoyl chloride (99-33-2) → methyl 3,5-dinitrobenzoate (2702-58-1)

Guidance literature:

for 1h; Reflux;

DOI:10.1016/j.ejmech.2016.11.041

Reference yield: 97.0%

3,5-dinitrobenzoic acid (99-34-3) + poly(styrene-co-divinylbenzene)-supported methyl sulfonate, loading rate of SO3Me: ca. 4.0 mmol/g → methyl 3,5-dinitrobenzoate (2702-58-1)

Guidance literature:

With potassium carbonate; In acetonitrile; for 5h; Heating;

DOI:10.1055/s-2005-862348

upstream raw materials:

methanol

3,5-dinitrobenzoic acid

3,5-dinitrobenzoyl azide

3,5-dinitrobenoyl chloride

Downstream raw materials:

3-amino-5-nitro-benzoic acid methyl ester

3,5-dinitrobenzoic acid

3-methoxy-5-nitrobenzoic acid

3-methoxy-5-nitrobenzoic acid methyl ester

Refernces

• 1、 Komiyama, Makoto,Hirai, Hidefumi. "GENERAL BASE CATALYSES BY α-CYCLODEXTRIN IN THE HYDROLYSES OF ALKYL BENZOATES". . p. 1251 - 1254. Retrieved 1980.
• 2、 González, Myriam,Alcolea, Pedro José,álvarez, Raquel,Medarde, Manuel,Larraga, Vicente,Peláez, Rafael. "New diarylsulfonamide inhibitors of Leishmania infantum amastigotes". . p. 45 - 64. Retrieved 2021/05/26.
• 3、 Cheng, Ya-Juan,Liu, Zhi-Yong,Liang, Hua-Ju,Fang, Cui-Ting,Zhang, Niu-Niu,Zhang, Tian-Yu,Yan, Ming. "Discovery of (3-Benzyl-5-hydroxyphenyl)carbamates as new antitubercular agents with potent in vitro and in vivo efficacy". . . Retrieved 2019/06/07.