2-Methyl-3,5-dinitrobenzoic acid

Base Information

• Chemical Name: 2-Methyl-3,5-dinitrobenzoic acid
• CAS No.: 28169-46-2
• Deprecated CAS: 857153-70-9
• Molecular Formula: C8H6N2O6
• Molecular Weight: 226.145
• Hs Code.: 2916399090
• European Community (EC) Number: 248-880-7
• NSC Number: 168527
• UNII: 025937BG8P
• DSSTox Substance ID: DTXSID3067360
• Nikkaji Number: J26.939E
• Wikidata: Q27231494
• Mol file: 28169-46-2.mol

Synonyms:28169-46-2;2-Methyl-3,5-dinitrobenzoic acid;3,5-Dinitro-2-methylbenzoic acid;3,5-Dinitro-o-toluic acid;Benzoic acid, 2-methyl-3,5-dinitro-;3,5-Dinitrotoluic acid;3,5-Dinitro-2-methyl-benzoic Acid;o-Toluic acid, 3,5-dinitro-;UNII-025937BG8P;EINECS 248-880-7;MFCD00007161;025937BG8P;NSC 168527;NSC-168527;2-methyl-3,5-dinitro-benzoic acid;NSC168527;o-Toluic acid,5-dinitro-;CBDivE_000040;SCHEMBL394667;DTXSID3067360;3,5-DINITRO-2-TOLUIC ACID;3,5-Dinitro-o-toluic acid, 98%;AC7854;BBL025692;STK377134;AKOS000120249;AC-2935;UPCMLD0ENAT5883727:001;BP-12435;SY003379;VS-08054;CS-0214836;FT-0614723;EN300-19811;A819361;W-107067;Q27231494;Z104475562

Chemical Property of 2-Methyl-3,5-dinitrobenzoic acid

Chemical Property:

• Appearance/Colour: light yellow fine crystalline powder
• Vapor Pressure: 2.72E-07mmHg at 25°C
• Melting Point: 205-207 °C(lit.)
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 405.157 °C at 760 mmHg
• PKA: pK1:2.97 (25°C)
• Flash Point: 180.229 °C
• PSA: 128.94000
• Density: 1.593 g/cm³
• LogP: 2.55600
• Water Solubility.: Soluble in water.
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 226.02258592
• Heavy Atom Count: 16
• Complexity: 320

Purity/Quality:

99.0% min ^*data from raw suppliers

3,5-Dinitro-o-toluic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Uses: 2-Methyl-3,5-dinitrobenzoic acid was used to synthesis heterocyclic derivatives and in the synthesis of isoquinolone.

Technology Process of 2-Methyl-3,5-dinitrobenzoic acid

There total 18 articles about 2-Methyl-3,5-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: 98.0%

ortho-methylbenzoic acid (118-90-1) → 3,5-dinitro-o-toluic acid (28169-46-2)

Guidance literature:

With sodium nitrite; In water; acetonitrile; at 25 ℃; Reagent/catalyst; Solvent; Temperature; Irradiation;

Reference yield: 84.0%

→ 3,5-dinitro-o-toluic acid (28169-46-2)

Guidance literature:

Reference yield:

→ 3,5-dinitro-o-toluic acid (28169-46-2)

Guidance literature:

With nitric acid; at 20 ℃;

upstream raw materials:

ortho-methylbenzoic acid

2-cyano-4-nitrotoluene

2-methyl-3-nitrobenzic acid

methyl 2-methyl-3,5-dinitrobenzoate

Downstream raw materials:

methyl 2-methyl-3,5-dinitrobenzoate

3,5-dinitrobenzoic acid

3,5-dinitrophthalic acid

2,4,6-Trinitrophenol

Refernces

• 1、 -. "A 3, 5 - dinitro-methyl benzoic acid preparation method and device". Paragraph 0039-0073; 0082; 0084-0085; 0089. . Retrieved 2019/05/16.
• 2、 Petruk, Oksana M.,Kyriukha, Yevhenii A.,Bezdudny, Andriy V.,Rozhkov, Vladimir V.. "Synthesis of 2-methyl-1,5-dinitro-3- and 2-methyl-1,3-dinitro-5-(trifluoromethyl)benzenes and their transformation into 6-nitro-4-(trifluoromethyl)- and 4-nitro-6-(trifluoromethyl)-1H-indoles". . p. 176 - 179. Retrieved 2015/06/08.