Methyl 3-fluoro-4-methylbenzoate

Base Information

• Chemical Name: Methyl 3-fluoro-4-methylbenzoate
• CAS No.: 87808-48-8
• Molecular Formula: C9H9FO2
• Molecular Weight: 168.168
• Hs Code.: 2916399090
• European Community (EC) Number: 963-057-9
• DSSTox Substance ID: DTXSID30597014
• Wikidata: Q82492470
• Mol file: 87808-48-8.mol

Synonyms:Methyl 3-fluoro-4-methylbenzoate;87808-48-8;Methyl 3-fluoro-4-methyl benzoate;MFCD06203786;Methyl3-fluoro-4-methylbenzoate;BENZOIC ACID, 3-FLUORO-4-METHYL-, METHYL ESTER;3-fluoro-4-methylbenzoic acid methyl ester;3-fluoro-4-methyl-benzoic acid methyl ester;SCHEMBL1495863;DTXSID30597014;RAFFOVQBMRBRCS-UHFFFAOYSA-N;Methyl 3-fluoro-4-methyl-benzoate;CL8553;AKOS009038875;AB23209;CS-W022829;FS-3123;SY030649;DB-077109;EN300-135628;A842374;methyl 3-fluoro-4-methyl-benzoate;Methyl 3-Fluoro-4-methylbenzoate

Chemical Property of Methyl 3-fluoro-4-methylbenzoate

Chemical Property:

• Vapor Pressure: 0.104mmHg at 25°C
• Boiling Point: 222.1oC at 760 mmHg
• Flash Point: 85.8oC
• PSA: 26.30000
• Density: 1.137g/cm3
• LogP: 1.92070
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.05865769
• Heavy Atom Count: 12
• Complexity: 170

Purity/Quality:

97% ^*data from raw suppliers

Methyl3-fluoro-4-methylbenzoate ^*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)C(=O)OC)F

Technology Process of Methyl 3-fluoro-4-methylbenzoate

There total 7 articles about Methyl 3-fluoro-4-methylbenzoate 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: 97.0%

methanol (67-56-1) + 3-fluoro-4-methyl-benzoic acid (350-28-7) → methyl 3-fluoro-4-methylbenzoate (87808-48-8)

Guidance literature:

With chloro-trimethyl-silane; In methanol; at 20 - 23 ℃; for 18.5h; Inert atmosphere;

DOI:10.1021/op800142b

Reference yield: 96.0%

diazomethane (186581-53-3,908094-01-9,334-88-3) + 3-fluoro-4-methyl-benzoic acid (350-28-7) → methyl 3-fluoro-4-methylbenzoate (87808-48-8)

Guidance literature:

In 2-methyltetrahydrofuran; diethyl ether; at 20 ℃; for 0.316667h; Flow reactor;

DOI:10.1039/c6gc03066a

Reference yield: 83.0%

→ methyl 3-fluoro-4-methylbenzoate (87808-48-8)

Guidance literature:

upstream raw materials:

4-methyl-benzoic acid methyl ester

3-fluoro-4-methyl-benzoic acid

dimethyl sulfate

methanol

Downstream raw materials:

methyl 4-(bromomethyl)-3-fluorobenzoate

2-(3-fluoro-4-methyl-phenyl)-4,5-dihydro-1H-imidazole

4-dibromomethyl-3-fluorobenzoic acid methyl ester

methyl 3-fluoro-4-formylbenzoate