Methyl 2-fluorobenzoate

Base Information

• Chemical Name: Methyl 2-fluorobenzoate
• CAS No.: 394-35-4
• Molecular Formula: C8H7FO2
• Molecular Weight: 154.141
• Hs Code.: 29163990
• European Community (EC) Number: 206-894-0
• NSC Number: 96624
• UNII: X3G278U4YT
• DSSTox Substance ID: DTXSID1059941
• Nikkaji Number: J208.523B
• Wikidata: Q72490748
• Mol file: 394-35-4.mol

Synonyms:Methyl 2-fluorobenzoate;394-35-4;Methyl o-fluorobenzoate;Benzoic acid, 2-fluoro-, methyl ester;methyl-2-fluorobenzoate;2-Fluorobenzoic Acid Methyl Ester;o-Fluorobenzoic acid, methyl ester;Benzoic acid, o-fluoro-, methyl ester;MFCD00017913;X3G278U4YT;EINECS 206-894-0;NSC 96624;NSC-96624;methyl2-fluorobenzoate;UNII-X3G278U4YT;SCHEMBL513707;Methyl 2-fluorobenzoate, 97%;DTXSID1059941;QAFJIJWLEBLXHH-UHFFFAOYSA-;2-fluoro-benzoic acid methyl ester;2-Fluorobenzoic acid, methyl ester;NSC96624;AB9707;AKOS001428541;CS-W018052;PS-8881;SY017085;AM20050522;F0241;FT-0612413;EN300-28803;W-106435;Z19798265

Chemical Property of Methyl 2-fluorobenzoate

Chemical Property:

• Appearance/Colour: Colorless
• Melting Point: 93 °C
• Refractive Index: n20/D 1.502(lit.)
• Boiling Point: 200.8 °C at 760 mmHg
• Flash Point: 73.4 °C
• PSA: 26.30000
• Density: 1.171 g/cm³
• LogP: 1.61230
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.8
• 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:

99% ^*data from raw suppliers

Methyl 2-fluorobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,T
• Hazard Codes: T,Xi
• Statements: 36/38
• Safety Statements: 26-36/37/39-37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC=C1F
• Uses: Methyl 2-fluorobenzoate may be used to synthesize 2-fluoro-α-methylstyrene and 2-fluorophenyldiphenylmethanol.

Technology Process of Methyl 2-fluorobenzoate

There total 31 articles about Methyl 2-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: 92.0%

methanol (67-56-1) + o-fluoro-benzoic acid (445-29-4) → methyl 2-fluorobenzoate (394-35-4)

Guidance literature:

With thionyl chloride; at 0 - 70 ℃; for 18.33h;

DOI:10.1039/d0ob01401j

Reference yield: 90.0%

methanol (67-56-1) + 2-Fluorobenzaldehyde (446-52-6) → methyl 2-fluorobenzoate (394-35-4)

Guidance literature:

With FeMo₆O₂₄^(9-)*3H₃N*9H⁽¹⁺⁾; potassium chloride; dihydrogen peroxide; at 65 ℃; for 24h; Schlenk technique;

DOI:10.1039/c9gc02053e

Reference yield: 89.0%

methanol (67-56-1) + 2-fluorobenzyl alcohol (446-51-5) → methyl 2-fluorobenzoate (394-35-4)

Guidance literature:

With potassium chloride; dihydrogen peroxide; C₅H₁₂CrMo₆O₂₅^(3-)*3C₁₆H₃₆N⁽¹⁺⁾; In water; at 65 ℃; for 36h; Schlenk technique;

DOI:10.1039/d1gc00161b

upstream raw materials:

benzoic acid methyl ester

1-(2-fluorobenzoyl)-3-(4-chlorophenyl)urea

sodium methylate

2-Fluorobenzoyl chloride

Downstream raw materials:

2-(2'-fluorophenyl)propan-2-ol

5-(2-Fluoro-phenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol

methyl 2-(methylthio)benzoate

2,2-Dimethyl-1,1-bis-(methylthio)propan

Refernces

• 1、 Zhou, Wenjuan,Xu, Chenhao,Dong, Guanjun,Qiao, Hui,Yang, Jing,Liu, Hongmin,Ding, Lina,Sun, Kai,Zhao, Wen. "Development of phenyltriazole thiol-based derivatives as highly potent inhibitors of DCN1-UBC12 interaction". . . Retrieved 2021/03/24.
• 2、 Bajaj, Shalini,Kumar, Maushmi S.,Tinwala, Hussain,YC, Mayur. "Design, synthesis, modelling studies and biological evaluation of 1,3,4-oxadiazole derivatives as potent anticancer agents targeting thymidine phosphorylase enzyme". . . Retrieved 2021/04/12.