Methyl 3-fluorobenzoate

Base Information

• Chemical Name: Methyl 3-fluorobenzoate
• CAS No.: 455-68-5
• Molecular Formula: C8H7FO2
• Molecular Weight: 154.141
• Hs Code.: 2916399090
• European Community (EC) Number: 610-262-3
• DSSTox Substance ID: DTXSID00334579
• Nikkaji Number: J343.866J
• Wikidata: Q72490752
• ChEMBL ID: CHEMBL4570506
• Mol file: 455-68-5.mol

Synonyms:Methyl 3-fluorobenzoate;455-68-5;3-fluorobenzoic acid methyl ester;benzoic acid, 3-fluoro-, methyl ester;methyl3-fluorobenzoate;3-Fluorobenzoic acid, methyl ester;methyl m-fluorobenzoate;Methyl 3-fluorobenzoate #;3-F-C6H4-COOCH3;SCHEMBL1056526;CHEMBL4570506;DTXSID00334579;3-fluoro-benzoic acid methyl ester;AMY10434;AB9708;MFCD03094302;AKOS008904748;CS-W019585;PS-8879;FT-0651783;EN300-140895;A826846

Chemical Property of Methyl 3-fluorobenzoate

Chemical Property:

• Appearance/Colour: colourless liquid
• Melting Point: -10 °C
• Boiling Point: 197.6 °C at 760 mmHg
• Flash Point: 71.6 °C
• PSA: 26.30000
• Density: 1.171 g/cm³
• LogP: 1.61230
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Acetone, DMSO, Ethyl Acetate
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 154.04300762
• Heavy Atom Count: 11
• Complexity: 147

Purity/Quality:

98% ^*data from raw suppliers

3-FluorobenzoicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC(=CC=C1)F
• Uses: 3-Fluorobenzoic Acid Methyl Ester (cas# 455-68-5) is a compound useful in organic synthesis.

Technology Process of Methyl 3-fluorobenzoate

There total 38 articles about Methyl 3-fluorobenzoate 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%

3-fluorobenzoyl chloride (1711-07-5) → methyl 3-fluorobenzoate (455-68-5)

Guidance literature:

With hydrogenchloride; tributyl-amine; In methanol; water;

Reference yield: 100.0%

3-fluoro-benzenemethanol (456-47-3) + potassium methanolate (865-33-8) → methyl 3-fluorobenzoate (455-68-5)

Guidance literature:

With tellurium; bismuth (III) nitrate pentahydrate; 5%-palladium/activated carbon; oxygen; In methanol; at 60 ℃; for 8h; under 760.051 Torr;

DOI:10.1021/ol402428e

Reference yield: 99.0%

methanol (67-56-1) + 3-fluorobenzoic acid (455-38-9) → methyl 3-fluorobenzoate (455-68-5)

Guidance literature:

With sulfuric acid; Reflux;

DOI:10.1007/s00044-021-02784-9

upstream raw materials:

Methyl 3-aminobenzoate

diazomethane

3-fluorobenzoic acid

benzoic acid methyl ester

Downstream raw materials:

5-(m-fluorophenyl)-2,3-5,6-tetrahydroimidazo[2,1-a]isoquinolin-5-ol

methyl 5-fluoro-2-hydroxybenzoate

methyl 4-fluoro-2-hydroxybenzoate

3-fluoro-benzenemethanol

Refernces

• 1、 Wang, Congcong,Zhang, Yu-Fang,Guo, Shimeng,Zhao, Quan,Zeng, Yanping,Xie, Zhicheng,Xie, Xin,Lu, Boxun,Hu, Youhong. "GPR52 Antagonist Reduces Huntingtin Levels and Ameliorates Huntington's Disease-Related Phenotypes". . p. 941 - 957. Retrieved 2020/11/30.
• 2、 Bai, Xue-Qian,Cui, Ming-Yue,Li, Chun-Shi,Liang, Cheng-Wu,Song, Ze-Wen,Wang, Hui-Yan,Zhang, Tian-Yi,Zheng, Xian-Jing. "Synthesis, biological evaluation of benzothiazole derivatives bearing a 1,3,4-oxadiazole moiety as potential anti-oxidant and anti-inflammatory agents". . . Retrieved 2020/05/08.