Ethyl 3-chloro-4-fluorobenzoate

Base Information

• Chemical Name: Ethyl 3-chloro-4-fluorobenzoate
• CAS No.: 137521-81-4
• Molecular Formula: C9H8ClFO2
• Molecular Weight: 202.613
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID50589911
• Wikidata: Q82483551
• Mol file: 137521-81-4.mol

Synonyms:Ethyl 3-chloro-4-fluorobenzoate;137521-81-4;Benzoic acid, 3-chloro-4-fluoro-, ethyl ester;3-Chloro-4-fluoro-benzoic acid ethyl ester;3-CHLORO-4-FLUOROBENZOIC ACID ETHYL ESTER;MFCD06204341;Ethyl3-chloro-4-fluorobenzoate;SCHEMBL1146528;AMY6554;DTXSID50589911;AKOS000299992;PS-8179;SY043369;CS-0097297;A886441

Chemical Property of Ethyl 3-chloro-4-fluorobenzoate

Chemical Property:

• Vapor Pressure: 0.0163mmHg at 25°C
• Boiling Point: 255.4oC at 760 mmHg
• Flash Point: 105.1oC
• PSA: 26.30000
• Density: 1.266g/cm3
• LogP: 2.65580
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 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% ^*data from raw suppliers

Ethyl3-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=CC(=C(C=C1)F)Cl

Technology Process of Ethyl 3-chloro-4-fluorobenzoate

There total 2 articles about Ethyl 3-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: 96.0%

ethanol (64-17-5) + 3-chloro-4-fluorobenzoic acid (403-16-7) → 3-chloro-4-fluoro-benzoic acid ethyl ester (137521-81-4)

Guidance literature:

With toluene-4-sulfonic acid; for 48h; Heating / reflux;

Reference yield: 11.0%

3,4-dichloro-benzoic acid ethyl ester (28394-58-3) → 3-chloro-4-fluoro-benzoic acid ethyl ester (137521-81-4)

Guidance literature:

With potassium fluoride; 18-crown-6 ether; tetraphenylphosphonium bromide; at 210 ℃; for 3h;

DOI:10.1016/S0022-1139(00)82349-0

Reference yield: 86.0%

tert-butyl 3-({3-hydroxy-5-[(1S)-2-methoxy-1-methylethoxy]benzoyl}amino)-5-methyl-1H-pyrazole-1-carboxylate (863505-08-2) + 3-chloro-4-fluoro-benzoic acid ethyl ester (137521-81-4) → ethyl 3-chloro-4-(3-[(1S)-2-methoxy-1-methylethoxy]-5-{[(5-methyl-1H-pyrazol-3-yl)amino]carbonyl}phenoxy)benzoate (863505-10-6)

Guidance literature:

With potassium carbonate; In propyl cyanide; at 190 ℃; for 2.5h; microwave;

upstream raw materials:

3,4-dichloro-benzoic acid ethyl ester

ethanol

3-chloro-4-fluorobenzoic acid

Downstream raw materials:

1-(3-chloro-4-fluoro-phenyl)-2-pyridin-4-yl-ethanone

ethyl 3-chloro-4-pyrazol-1-ylbenzoate

4-[4-(3-chloro-4-fluoro-phenyl)-4-oxo-3-pyridin-4-yl-butyryl]-piperidine-1-carboxylic acid benzyl ester

4-[5-(3-chloro-4-fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidine-1-carboxylic acid benzyl ester