2-Methyl-4-nitrobenzoic acid

Base Information

• Chemical Name: 2-Methyl-4-nitrobenzoic acid
• CAS No.: 1975-51-5
• Molecular Formula: C8H7NO4
• Molecular Weight: 181.148
• Hs Code.: 29163100
• European Community (EC) Number: 217-828-5
• NSC Number: 227948
• UNII: N5G57JE9C2
• DSSTox Substance ID: DTXSID90173434
• Nikkaji Number: J135.799I
• Wikidata: Q72493459
• Mol file: 1975-51-5.mol

Synonyms:2-Methyl-4-nitrobenzoic acid;1975-51-5;4-Nitro-o-toluic acid;4-Nitro-2-methylbenzoic acid;2-Methyl-4-nitro-benzoic acid;Benzoic acid, 2-methyl-4-nitro-;2-Methyl-4-nitrobenzoicacid;MFCD00210697;N5G57JE9C2;EINECS 217-828-5;NSC-227948;NSC227948;2-methyl4-nitrobenzoic acid;UNII-N5G57JE9C2;SCHEMBL33664;2-Methyl-4-nitrobenzic acid;4-Nitro-2-methyl-benzoic acid;DTXSID90173434;2-methyl-4-nitrobenzoic acid (en);BCP24523;CL8053;STK450324;2-Methyl-4-nitrobenzoic acid, 97%;AKOS003374875;AC-3270;CS-W017164;NSC 227948;PS-5539;SY004716;A4325;AM20060333;FT-0647571;EN300-56060;AE-562/43336073;W-201730;Z850331524

Chemical Property of 2-Methyl-4-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 4.19E-06mmHg at 25°C
• Melting Point: 150-154 °C(lit.)
• Refractive Index: 1.6
• Boiling Point: 369.3 °C at 760 mmHg
• PKA: pK1:1.86 (25°C)
• Flash Point: 167.6 °C
• PSA: 83.12000
• Density: 1.392 g/cm³
• LogP: 2.12460
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.6
• 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:

99% ^*data from raw suppliers

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

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O
• Uses: 2-Methyl-4-nitrobenzoic acid is used as a reagent to synthesize amino-1H-pyrazole amide derivatives, compounds that act as Raf kinase inhibitors in melanoma cells. 2-Methyl-4-nitrobenzoic acid is also used as a reagent to synthesize fluorogenic substrates, compounds that can be used for activity imaging within living cells.

Technology Process of 2-Methyl-4-nitrobenzoic acid

There total 18 articles about 2-Methyl-4-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: 89.5%

2-methyl-4-nitro-benzoic acid amide (99584-16-4) → 2-methyl-4-nitrobenzoic acid (1975-51-5)

Guidance literature:

With hydrogenchloride; In water; for 20h; Heating / reflux;

Reference yield: 83.0%

2-cyano-5-nitrotoluene (89001-53-6) → 2-methyl-4-nitrobenzoic acid (1975-51-5)

Guidance literature:

With sodium hydroxide; dihydrogen peroxide; In water; Heating;

DOI:10.1016/S0968-0896(97)10032-3

Reference yield: 72.0%

4-nitro-o-xylene (99-51-4,34527-23-6,156617-88-8) → 2-methyl-4-nitrobenzoic acid (1975-51-5)

Guidance literature:

With N-hydroxyphthalimide; cobalt(II) chloride hexahydrate; nitric acid; manganese (II) acetate tetrahydrate; for 12h; under 760.051 Torr; Reagent/catalyst; Concentration; Reflux;

DOI:10.1515/chempap-2015-0054

upstream raw materials:

2-methyl-4-nitro-benzoic acid amide

2-cyano-5-nitrotoluene

2-methyl-4-nitrobenzylpyridinium bromide

4-nitro-o-xylene

Downstream raw materials:

2-methyl-4-nitrobenzoyl chloride

4-amino-2-methylbenzoic acid

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

methyl 2-L-(5-amino-2,3-dihydro-1-oxo-2(1H)-isoindolyl)-5-[N-(benzyloxycarbonyl)amino]pentanoate

Refernces

• 1、 -. "Cyhalofop-containing pesticide composition and application thereof". . . Retrieved 2021/11/26.
• 2、 -. "Method for preparing nitro aromatic acid/nitro alpha-aryl alcohol through oxidizing substituted alkyl nitrobenzene by oxygen". Paragraph 0043; 0044; 0045; 0046; 0047; 0048; 0049-0057. . Retrieved 2017/09/01.