Methyl 4-methyl-3-nitrobenzoate

Base Information

• Chemical Name: Methyl 4-methyl-3-nitrobenzoate
• CAS No.: 7356-11-8
• Molecular Formula: C9H9 N O4
• Molecular Weight: 195.175
• Hs Code.: 2916399090
• European Community (EC) Number: 230-886-6
• NSC Number: 29086
• UNII: SP3WQE4WRB
• DSSTox Substance ID: DTXSID3064641
• Nikkaji Number: J212.354A
• Wikidata: Q72492899
• Mol file: 7356-11-8.mol

Synonyms:Methyl 4-methyl-3-nitrobenzoate;7356-11-8;Methyl 3-nitro-4-methylbenzoate;4-Methyl-3-nitrobenzoic acid methyl ester;Benzoic acid, 4-methyl-3-nitro-, methyl ester;SP3WQE4WRB;Methyl 3-nitro-p-toluate;MFCD00130054;NSC-29086;NSC29086;UNII-SP3WQE4WRB;4-Methyl-3-nitro-benzoic acid methyl ester;SCHEMBL193275;DTXSID3064641;4-methoxycarbonyl-2-nitrotoluene;BCP24488;3-Nitro-p-toluic Acid Methyl Ester;EINECS 230-886-6;NSC 29086;AKOS003238481;AC-3100;AS-8504;CS-W020698;p-Toluic acid, 3-nitro-, methyl ester;SY003830;FT-0636450;M2146;EN300-192687;4-Methyl-3-nitrobenzoicacidmethylester

Chemical Property of Methyl 4-methyl-3-nitrobenzoate

Chemical Property:

• Appearance/Colour: Similar white crystalline powder
• Melting Point: 49-53°C
• Boiling Point: 298 °C at 760 mmHg
• Flash Point: 136.6 °C
• PSA: 72.12000
• Density: 1.255 g/cm³
• LogP: 2.21300
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Soluble in methanol.
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 195.05315777
• Heavy Atom Count: 14
• Complexity: 236

Purity/Quality:

98.0%min ^*data from raw suppliers

Methyl 4-Methyl-3-nitrobenzoate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-43
• Safety Statements: 37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]
• Uses: Methyl 4-methyl-3-nitrobenzoate is used as pharmaceutical intermediate.

Technology Process of Methyl 4-methyl-3-nitrobenzoate

There total 10 articles about Methyl 4-methyl-3-nitrobenzoate 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: 99.0%

methanol (67-56-1) + 4-methyl-3-nitrobenzoic acid (96-98-0) → 4-methyl-3-nitro-benzoic acid methyl ester (7356-11-8)

Guidance literature:

With hydrogenchloride; for 3h;

Reference yield: 99.0%

→ 4-methyl-3-nitro-benzoic acid methyl ester (7356-11-8)

Guidance literature:

With sulfuric acid; Reflux;

Reference yield: 96.0%

4-methyl-3-nitrobenzoic acid (96-98-0) + dimethyl sulfate (77-78-1) → 4-methyl-3-nitro-benzoic acid methyl ester (7356-11-8)

Guidance literature:

4-methyl-3-nitrobenzoic acid; With potassium carbonate; In acetone; at 20 ℃; for 0.166667h;

dimethyl sulfate; In acetone; for 4h; Reflux;

DOI:10.14233/ajchem.2014.15564

upstream raw materials:

methanol

4-methyl-3-nitrobenzoic acid

4-cyano-2-nitrotoluene

4-methyl-benzoic acid methyl ester

Downstream raw materials:

indole-6-carboxylic acid methyl ester

1-[3-(4-Benzyl-piperidin-1-yl)-propyl]-3-imidazol-1-ylmethyl-1H-indole-6-carboxylic acid methyl ester

1-{3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-propyl}-3-imidazol-1-ylmethyl-1H-indole-6-carboxylic acid methyl ester

3-Imidazol-1-ylmethyl-1-{3-[4-(4-methoxy-benzyl)-piperazin-1-yl]-propyl}-1H-indole-6-carboxylic acid methyl ester

Refernces

• 1、 -. "FUSED BICYCLIC COMPOUNDS AND USES THEREOF IN MEDICINE". Paragraph 00176; 00212. . Retrieved 2019/03/05.
• 2、 -. "GLUTAMATE DERIVATIVES OR SALTS THEREOF". Paragraph 0150. . Retrieved 2013/03/26.