4-Methyl-2-nitrobenzoic acid

Base Information

• Chemical Name: 4-Methyl-2-nitrobenzoic acid
• CAS No.: 27329-27-7
• Molecular Formula: C8H7NO4
• Molecular Weight: 181.148
• Hs Code.: 2916399090
• European Community (EC) Number: 627-464-2
• NSC Number: 80180
• DSSTox Substance ID: DTXSID20292061
• Nikkaji Number: J1.612.003K
• Wikidata: Q82030200
• Mol file: 27329-27-7.mol

Synonyms:4-Methyl-2-nitrobenzoic acid;27329-27-7;Benzoic acid, 4-methyl-2-nitro-;MFCD00033899;4-Methyl-2-nitrobenzoicacid;4-Methyl-2-nitro-benzoic acid;Benzoic acid,4-methyl-2-nitro-;NSC80180;NCIOpen2_000870;SCHEMBL406111;DTXSID20292061;KZLLSSGOPIGKDO-UHFFFAOYSA-N;BBL101920;CL4137;NSC-80180;STL555717;4-Methyl-2-nitrobenzoic acid, 97%;AKOS015889589;AKOS016008510;CS-W008031;DS-3929;AC-28539;FT-0619009;EN300-131581;J-016737;J-515712

Chemical Property of 4-Methyl-2-nitrobenzoic acid

Chemical Property:

• Melting Point: 160-164 °C(lit.)
• Boiling Point: 367.6 °C at 760 mmHg
• PKA: 2.36±0.25(Predicted)
• Flash Point: 166.8 °C
• PSA: 83.12000
• Density: 1.392 g/cm³
• LogP: 2.12460
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 181.03750770
• Heavy Atom Count: 13
• Complexity: 223

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Methyl-2-nitrobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-43
• Safety Statements: 37/39

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]

Technology Process of 4-Methyl-2-nitrobenzoic acid

There total 11 articles about 4-Methyl-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: 100.0%

4-bromo-2-nitrobenzoic acid (99277-71-1) + dimethyl zinc(II) (544-97-8) → 4-methyl-2-nitrobenzoic acid (27329-27-7)

Guidance literature:

(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; for 2h; Heating;

DOI:10.1016/j.tetlet.2003.11.018

Reference yield: 94.0%

4-methyl-2-nitrobenzonitrile (26830-95-5) + hexane-diethyl ether → 4-methyl-2-nitrobenzoic acid (27329-27-7)

Guidance literature:

With sulfuric acid; acetic acid;

Reference yield: 78.0%

4-iodo-3-nitrotoluene (5326-39-6) + lithium formate (556-63-8) → 4-methyl-2-nitrobenzoic acid (27329-27-7)

Guidance literature:

lithium formate; With acetic anhydride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

4-iodo-3-nitrotoluene; With tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; lithium chloride; In N,N-dimethyl-formamide; at 80 ℃; for 7h;

DOI:10.1021/ol0354371

upstream raw materials:

4-methyl-2-nitrobenzonitrile

para-xylene

nitric acid

copper(I) cyanide

Downstream raw materials:

4-methyl-2,3-dinitro-benzoic acid

4-methyl-2,5-dinitro-benzoic acid

4-methylanthranilic acid

4-methyl-2-nitrobenzamide

Refernces

• 1、 -. "Method for preparing nitro aromatic acid/nitro alpha-aryl alcohol through oxidizing substituted alkyl nitrobenzene by oxygen". Paragraph 0031; 0032; 0033; 0034; 0035; 0036; 0037-0042. . Retrieved 2017/09/01.
• 2、 -. "INHIBITORS OF STEAROYL-COA DESATURASE". . . Retrieved 2009/06/27.