Ethyl 3-fluorobenzoate

Base Information

• Chemical Name: Ethyl 3-fluorobenzoate
• CAS No.: 451-02-5
• Molecular Formula: C9H9FO2
• Molecular Weight: 168.168
• Hs Code.: 29163990
• European Community (EC) Number: 207-191-1
• DSSTox Substance ID: DTXSID6060004
• Nikkaji Number: J47.828H
• Wikidata: Q63399716
• Mol file: 451-02-5.mol

Synonyms:Ethyl 3-fluorobenzoate;451-02-5;Benzoic acid, 3-fluoro-, ethyl ester;Ethyl m-fluorobenzoate;3-Fluorobenzoic Acid Ethyl Ester;3-Fluoro-benzoic acid ethyl ester;EINECS 207-191-1;MFCD00000336;Benzoic acid, m-fluoro-, ethyl ester;3-Fluorobenzoic acid ethyl;SCHEMBL641903;3-Fluor-benzoesaure-athylester;Ethyl 3-fluorobenzoate, 98%;DTXSID6060004;3-Fluorobenzoic acid, ethyl ester;AB9271;STL289924;AKOS007930445;CS-W020154;PS-8726;SY012474;META-FLUOROBENZOIC ACID ETHYL ESTER;E0861;FT-0615718;W-106165;Q63399716

Chemical Property of Ethyl 3-fluorobenzoate

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 11.1mmHg at 25°C
• Melting Point: 82°C
• Refractive Index: n20/D 1.485(lit.)
• Boiling Point: 206.4 °C at 760 mmHg
• Flash Point: 82.2 °C
• PSA: 26.30000
• Density: 1.135 g/cm³
• LogP: 2.00240
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 168.05865769
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

98%,99%, ^*data from raw suppliers

Ethyl 3-Fluorobenzoate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F
• Hazard Codes: F
• Safety Statements: 24/25-25-24

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)C1=CC(=CC=C1)F
• Uses: Ethyl 3-fluorobenzoate has been used in the synthesis of [2-(3-fluorophenyl)allyl]trimethylsilane.

Technology Process of Ethyl 3-fluorobenzoate

There total 16 articles about Ethyl 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: 97.0%

ethanol (64-17-5) + 3-Fluorobenzaldehyde (456-48-4) → ethyl 3-fluorobenzoate (451-02-5)

Guidance literature:

With 1-(4-bromophenyl)-3-(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl-1H-imidazol-3-ium bis(trifluoromethanesulfonimide) salt; caesium carbonate; In toluene; at 60 ℃; for 3h;

Reference yield: 90.0%

ethanol (64-17-5) + 3-fluorobenzoic acid (455-38-9) → ethyl 3-fluorobenzoate (451-02-5)

Guidance literature:

With sulfuric acid; at 100 ℃; for 12h; Sealed tube;

DOI:10.1021/jacs.7b04490

Reference yield: 76.05%

→ ethyl 3-fluorobenzoate (451-02-5)

Guidance literature:

With sulfuric acid; at 115 ℃; for 4h; Cooling with ice;

upstream raw materials:

3-fluorobenzoyl chloride

ethanol

3-fluorobenzoic acid

3-Fluorobenzaldehyde

Downstream raw materials:

ethyl 3-(morpholin-4-yl)benzoate

1-(3-fluorophenyl)-2-(4-pyridyl)ethanone

2-(3,3-dimethyl-butyryl)-3-fluoro-benzoic acid ethyl ester

3-(3'-fluorophenyl)pentan-3-ol

Refernces

• 1、 Liu, Jie,Zhang, Guang-Yu,Zhang, Zhe,Li, Bo,Chai, Fei,Wang, Qi,Zhou, Zi-Dan,Xu, Ling-Ling,Wang, Shou-Kai,Jin, Zhen,Tang, You-Zhi. "Design, synthesis, in vitro and in vivo evaluation against MRSA and molecular docking studies of novel pleuromutilin derivatives bearing 1, 3, 4-oxadiazole linker". . . Retrieved 2021/05/17.
• 2、 -. "Pleuromutilin derivative with 1, 3, 4-oxadiazole side chain and preparation and application thereof". Paragraph 0055-0056; 0070; 0090; 0092; 0095; 0103. . Retrieved 2021/07/24.