Ethyl 2-chloro-4-fluorobenzoate

Base Information

• Chemical Name: Ethyl 2-chloro-4-fluorobenzoate
• CAS No.: 167758-87-4
• Molecular Formula: C9H8ClFO2
• Molecular Weight: 202.613
• Hs Code.: 2916310090
• DSSTox Substance ID: DTXSID10382288
• Wikidata: Q82173604
• Mol file: 167758-87-4.mol

Synonyms:Ethyl 2-chloro-4-fluorobenzoate;167758-87-4;Benzoic acid, 2-chloro-4-fluoro-, ethyl ester;Ethyl2-chloro-4-fluorobenzoate;SCHEMBL2546863;AMY6539;DTXSID10382288;MJYAXUKZBQZTTQ-UHFFFAOYSA-N;MFCD06204388;AKOS008948089;PS-8181;Benzoic acid,2-chloro-4-fluoro-,ethyl ester;CS-0159805;FT-0715555;E76229

Chemical Property of Ethyl 2-chloro-4-fluorobenzoate

Chemical Property:

• Vapor Pressure: 0.0333mmHg at 25°C
• Boiling Point: 242.8oC at 760 mmHg
• Flash Point: 97.1oC
• PSA: 26.30000
• Density: 1.266g/cm3
• LogP: 2.65580
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 202.0196853
• Heavy Atom Count: 13
• Complexity: 187

Purity/Quality:

98%Min ^*data from raw suppliers

Ethyl2-Chloro-4-fluorobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(C=C(C=C1)F)Cl

Technology Process of Ethyl 2-chloro-4-fluorobenzoate

There total 4 articles about Ethyl 2-chloro-4-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: 61.0%

4-fluorobenzoic acid ethyl ester (451-46-7) → ethyl 2-chloro-4-fluorobenzoate (167758-87-4)

Guidance literature:

With N-chloro-succinimide; trifluorormethanesulfonic acid; palladium diacetate; N-fluoropyridinium triflate; In 1,2-dichloro-ethane; at 90 ℃; for 6h; regioselective reaction; Sealed tube;

DOI:10.1002/anie.201300176

Reference yield:

ethanol (64-17-5) + 2-choro-4-fluorobenzoic acid (2252-51-9) → ethyl 2-chloro-4-fluorobenzoate (167758-87-4)

Guidance literature:

With sulfuric acid; at 85 ℃;

DOI:10.1007/s00044-013-0786-y

Reference yield:

ethanol (64-17-5) + 2-chloro-4-fluorobenzoyl chloride (21900-54-9) → ethyl 2-chloro-4-fluorobenzoate (167758-87-4)

Guidance literature:

With sulfuric acid; at 60 ℃; for 5h;

DOI:10.1021/acs.jafc.1c00088

upstream raw materials:

4-fluorobenzoic acid ethyl ester

ethanol

2-choro-4-fluorobenzoic acid

2-chloro-4-fluorobenzoyl chloride

Downstream raw materials:

ethyl 4-{(3S)-aminopiperidin-1-yl}-2-chlorobenzoate

2-chloro-4-fluorobenzaldehyde

2-chloro-4-fluorobenzohydrazide

(E)-2-(2-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxystyryl)-1,3,4-oxadiazole