5-Fluoro-2-methyl-3-nitrobenzoic acid

Base Information

• Chemical Name: 5-Fluoro-2-methyl-3-nitrobenzoic acid
• CAS No.: 850462-64-5
• Molecular Formula: C8H6FNO4
• Molecular Weight: 199.138
• Hs Code.: 2916399090
• European Community (EC) Number: 822-496-5
• DSSTox Substance ID: DTXSID80591941
• Wikidata: Q72474683
• Mol file: 850462-64-5.mol

Synonyms:5-FLUORO-2-METHYL-3-NITROBENZOIC ACID;850462-64-5;MFCD12913348;5-Fluoro-2-methyl-3-nitrobenzoicacid;SCHEMBL2041245;DTXSID80591941;CMZCBPLTJBYJHZ-UHFFFAOYSA-N;AMY40249;BCP16643;CS-M2036;AKOS012348787;2-Methyl-5-fluoro-3-nitrobenzoic Acid;AC-33557;DA-17841;DS-16774;SY022981;EN300-148213;A856475;A863783;5-fluoro-2-methyl-3-nitrobenzoic acid;Methyl 5-Fluoro-2-methyl-3-nitrobenzoate

Chemical Property of 5-Fluoro-2-methyl-3-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 3.97E-05mmHg at 25°C
• Boiling Point: 337.9±42.0 °C(Predicted)
• PKA: 2.69±0.20(Predicted)
• PSA: 83.12000
• Density: 1.482±0.06 g/cm3(Predicted)
• LogP: 2.26370
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 199.02808583
• Heavy Atom Count: 14
• Complexity: 252

Purity/Quality:

99.0%, High purity. ^*data from raw suppliers

5-fluoro-2-methyl-3-nitrobenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Fluoro-2-methyl-3-nitrobenzoic acid

There total 4 articles about 5-Fluoro-2-methyl-3-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: 70.5%

5-fluoro-2-methylbenzoic acid (33184-16-6) → 5-fluoro-2-methyl-3-nitrobenzoic acid (850462-64-5)

Guidance literature:

With sulfuric acid; nitric acid; In dichloromethane; at 30 - 40 ℃; for 3h; Temperature; Reagent/catalyst;

Reference yield:

2-chloro-4-fluorotoluene (452-73-3) → 5-fluoro-2-methyl-3-nitrobenzoic acid (850462-64-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: magnesium / 11 h / 55 °C / Inert atmosphere

1.2: 0 - 10 °C / pH 1 - 2

2.1: sulfuric acid; nitric acid / dichloromethane / 3 h / 30 - 40 °C

With sulfuric acid; nitric acid; magnesium; In dichloromethane;

Reference yield:

2-bromo-4-fluorotoluene (1422-53-3) → 5-fluoro-2-methyl-3-nitrobenzoic acid (850462-64-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: magnesium / tetrahydrofuran / 4 h / 25 °C / Inert atmosphere; Reflux

1.2: 0 - 10 °C / pH 1 - 2

2.1: sulfuric acid; nitric acid / dichloromethane / 3 h / 30 - 40 °C

With sulfuric acid; nitric acid; magnesium; In tetrahydrofuran; dichloromethane;

upstream raw materials:

5-fluoro-2-methylbenzoic acid

2-chloro-4-fluorotoluene

2-bromo-4-fluorotoluene

4-fluoro-2-iodotoluene

Downstream raw materials:

2-nitro-4-fluorotoluene

{[3-bromo-2-(bromomethyl)-5-fluorobenzyl]oxy}(tert-butyl)dimethylsilane

methyl 3-bromo-2-(bromomethyl)-5-fluorobenzoate

[3-bromo-2-(bromomethyl)-5-fluorophenyl]methanol

Refernces

• 1、 -. "ETHER COMPOUNDS AND USES THEREOF". Paragraph 0207. . Retrieved 2019/03/12.
• 2、 -. "HISTONE METHYLTRANSFERASE EZH2 INHIBITOR, PREPARATION METHOD AND PHARMACEUTICAL USE THEREOF". Paragraph 0301-0302. . Retrieved 2019/11/22.