3,4,5-Trimethoxy-2-nitrobenzoic acid

Base Information

• Chemical Name: 3,4,5-Trimethoxy-2-nitrobenzoic acid
• CAS No.: 66907-52-6
• Molecular Formula: C10H11NO7
• Molecular Weight: 257.2
• European Community (EC) Number: 266-518-6
• NSC Number: 100936
• DSSTox Substance ID: DTXSID60217056
• Nikkaji Number: J310.167C
• Wikidata: Q83093458
• ChEMBL ID: CHEMBL1490438
• Mol file: 66907-52-6.mol

Synonyms:3,4,5-Trimethoxy-2-nitrobenzoic acid;66907-52-6;2-Nitro-3,4,5-trimethoxybenzoic acid;3,4,5-TRIMETHOXY-2-NITROBENZOICACID;NSC100936;Benzoic acid, 3,4,5-trimethoxy-2-nitro-;EINECS 266-518-6;NSC-100936;Benzoic acid,3,4,5-trimethoxy-2-nitro-;Maybridge1_001377;NCIStruc1_000891;NCIStruc2_000665;Oprea1_356177;MLS000849762;SCHEMBL890810;CHEMBL1490438;HMS545G13;DTXSID60217056;HMS2789G10;2-Nitro-3,5-trimethoxybenzoic acid;C10-H11-N-O7;CCG-36280;MFCD00017005;NCGC00014051;NCI100936;AKOS001135830;Benzoic acid,4,5-trimethoxy-2-nitro-;NSC 100936;NCGC00014051-02;NCGC00097160-01;3,4,5-Trimethoxy-2-nitrobenzoic acid #;BS-29290;NCI60_000026;SMR000455780;CS-0206148;FT-0701548;EN300-14514;J-511113;SR-01000634191-1;2-(hydroxy(oxido)amino)-3,4,5-trimethoxybenzoic acid;Z104341544

Chemical Property of 3,4,5-Trimethoxy-2-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 1.62E-08mmHg at 25°C
• Melting Point: 166 °C
• Boiling Point: 440 °C at 760 mmHg
• PKA: 2.22±0.25(Predicted)
• Flash Point: 219.9 °C
• Density: 1.384 g/cm³
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 257.05355169
• Heavy Atom Count: 18
• Complexity: 316

Purity/Quality:

98%min ^*data from raw suppliers

3,4,5-Trimethoxy-2-nitrobenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=C(C(=C(C(=C1)C(=O)O)[N+](=O)[O-])OC)OC

Technology Process of 3,4,5-Trimethoxy-2-nitrobenzoic acid

There total 7 articles about 3,4,5-Trimethoxy-2-nitrobenzoic acid 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: 95.0%

3,4,5-trimethoxy-2-nitrobenzoic acid methyl ester (5081-42-5) → 3,4,5-trimethoxy-2-nitrobenzoic acid (66907-52-6)

Guidance literature:

3,4,5-trimethoxy-2-nitrobenzoic acid methyl ester; With potassium hydroxide; In methanol; for 1h; Reflux;

With hydrogenchloride; In water;

DOI:10.1039/c0ob01038c

Reference yield:

3,4,5-trimethoxybenzoic acid methyl ester (1916-07-0) → 3,4,5-trimethoxy-2-nitrobenzoic acid (66907-52-6)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid anhydride; nitric acid

2: alcoholic KOH-solution

With potassium hydroxide; nitric acid; acetic anhydride;

Reference yield:

Eudesmic acid (118-41-2) → 3,4,5-trimethoxy-2-nitrobenzoic acid (66907-52-6)

Guidance literature:

With nitric acid;

upstream raw materials:

3,4,5-trimethoxy-2-nitrobenzoic acid methyl ester

3,4,5-trimethoxy-2-nitro-benzoic acid ethyl ester

Eudesmic acid

nitric acid

Downstream raw materials:

6-amino-1,3-dipropyl-5-(2-nitro-3,4,5-trimethoxybenzamido)uracil

1-(4'-methylbenzyl)-5,6,7-trimethoxyindole

1-(3'-fluoro-4'-methoxybenzyl)-5,6,7-trimethoxy-1H-indole

2-methoxy-5-(5,6,7-trimethoxyindol-1-yl)phenol

Refernces

• 1、 Patel, Vijay K.,Rajak, Harish. "Synthesis, biological evaluation and molecular docking studies of 2-amino-3,4,5-trimethoxyaroylindole derivatives as novel anticancer agents". supporting information. p. 2115 - 2118. Retrieved 2016/04/20.
• 2、 Harnying, Wacharee,Kaiser, Andre,Klein, Axel,Berkessel, Albrecht. "Cr/Ni-catalyzed vinylation of aldehydes: A mechanistic study on the catalytic roles of nickel and chromium". experimental part. p. 4765 - 4773. Retrieved 2011/06/19.