2,6-Dinitrobenzoic acid

Base Information

• Chemical Name: 2,6-Dinitrobenzoic acid
• CAS No.: 603-12-3
• Molecular Formula: C7H4N2O6
• Molecular Weight: 212.119
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID30209049
• Nikkaji Number: J134.821C
• Wikidata: Q83083207
• Mol file: 603-12-3.mol

Synonyms:2,6-Dinitrobenzoic acid;603-12-3;Benzoic acid, 2,6-dinitro-;MFCD00024255;2,6-DINITROBENZOICACID;SCHEMBL1554602;DTXSID30209049;HKKWSIQQYJTJLW-UHFFFAOYSA-N;AC6452;STK366688;AKOS005443420;AS-76779;SY004739;CS-0454055;FT-0610713;A832686

Chemical Property of 2,6-Dinitrobenzoic acid

Chemical Property:

• Vapor Pressure: 5.78E-07mmHg at 25°C
• Melting Point: 202-206 °C
• Refractive Index: 1.658
• Boiling Point: 395.5 °C at 760 mmHg
• PKA: pK1:1.14 (25°C)
• Flash Point: 179.2 °C
• PSA: 128.94000
• Density: 1.688 g/cm³
• LogP: 2.24760
• Water Solubility.: 16.10g/L(temperature not stated)
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 212.00693585
• Heavy Atom Count: 15
• Complexity: 271

Purity/Quality:

99%, ^*data from raw suppliers

2,6-DinitrobenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)[N+](=O)[O-])C(=O)O)[N+](=O)[O-]
• Uses: 2,6-Dinitrobenzoic Acid is a urinary metabolite of nitrotoluenes.

Technology Process of 2,6-Dinitrobenzoic acid

There total 20 articles about 2,6-Dinitrobenzoic 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: 90.0%

(2,6-dinitro-phenyl)-acetonitrile (155593-11-6) → 2,6-dinitrobenzoic acid (603-12-3)

Guidance literature:

(2,6-dinitro-phenyl)-acetonitrile; With potassium nitrososulfonate; sodium carbonate; In water; acetonitrile; at 20 ℃;

With hydrogenchloride; In diethyl ether; water; at 20 ℃; pH=2;

Reference yield: 65.0%

2,6-dinitrobenzaldehyde (606-31-5) → 2,6-dinitrobenzoic acid (603-12-3)

Guidance literature:

With permanganate(VII) ion;

DOI:10.1080/00304940309355366

Reference yield: 58.0%

2,6-dinitrotoluene (606-20-2) → 2,6-dinitrobenzoic acid (603-12-3)

Guidance literature:

With sodium dichromate; sulfuric acid; for 20h; Ambient temperature;

upstream raw materials:

5-nitroquinoline

2,6-dinitrotoluene

2,6-dinitroaniline

2-ethyl-1,3-dinitrobenzene

Downstream raw materials:

2,6-Dinitrobenzoyl N,N-bis<2-oxo-3-oxazolidinyl>phosphorodiamidate

meta-dinitrobenzene

5-chloro-2-methyl-1,3-dinitro-benzene

carbon dioxide

Refernces

• 1、 van der Vorm, Stefan,van Hengst, Jacob M. A.,Bakker, Marloes,Overkleeft, Herman S.,van der Marel, Gijsbert A.,Codée, Jeroen D. C.. "Mapping the Relationship between Glycosyl Acceptor Reactivity and Glycosylation Stereoselectivity". supporting information. p. 8240 - 8244. Retrieved 2018/05/03.
• 2、 Matic, Mirela,Denegri, Bernard,Kronja, Olga. "Method for estimating SN1 rate constants: Solvolytic reactivity of benzoates". supporting information. p. 8986 - 8998,13. Retrieved 2012/12/12.