Ethyl 3-amino-4-fluorobenzoate

Base Information

• Chemical Name: Ethyl 3-amino-4-fluorobenzoate
• CAS No.: 455-75-4
• Molecular Formula: C9H10FNO2
• Molecular Weight: 183.182
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID60593524
• Wikidata: Q72472361
• Mol file: 455-75-4.mol

Synonyms:Ethyl 3-amino-4-fluorobenzoate;455-75-4;Ethyl3-amino-4-fluorobenzoate;ethyl 3-amino-4-fluoro-benzoate;MFCD03840487;AM1004;SCHEMBL1127647;DTXSID60593524;Ethyl 3-Amino-4-Fluoro Benzoate;XRJOTWKQZHOXTM-UHFFFAOYSA-N;AKOS010053629;CS-W022669;DS-0876;3-Amino-4-fluor-benzoesaeure-aethylester;AC-16590;SY047006;TS-02548;DB-007483;Benzoic acid, 3-amino-4-fluoro-, ethyl ester;EN300-881532;A826848;J-520846

Chemical Property of Ethyl 3-amino-4-fluorobenzoate

Chemical Property:

• Vapor Pressure: 0.00279mmHg at 25°C
• Refractive Index: 1.536
• Boiling Point: 285.5 °C at 760 mmHg
• PKA: 2.11±0.10(Predicted)
• Flash Point: 126.5 °C
• PSA: 52.32000
• Density: 1.218 g/cm³
• LogP: 2.16580
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 183.06955672
• Heavy Atom Count: 13
• Complexity: 187

Purity/Quality:

98% ^*data from raw suppliers

Ethyl 3-amino-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)N

Technology Process of Ethyl 3-amino-4-fluorobenzoate

There total 6 articles about Ethyl 3-amino-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: 93.0%

ethyl 4-fluoro-3-nitrobenzoate (367-80-6) → ethyl 3-amino-4-fluorobenzoate (455-75-4)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; at 20 ℃; for 23h;

DOI:10.1016/j.tet.2007.01.047

Reference yield:

ethyl 4-fluoro-3-nitrobenzoate (367-80-6) + acetaldehyde (75-07-0,9002-91-9) → C11H14FNO2 (1012071-58-7) + ethyl 3-amino-4-fluorobenzoate (455-75-4)

Guidance literature:

With hydrogen; palladium on activated charcoal; In isopropyl alcohol; at 20 ℃; for 36h;

DOI:10.1016/j.tet.2008.04.077

Reference yield:

4-fluorobenzoic acid ethyl ester (451-46-7) → ethyl 3-amino-4-fluorobenzoate (455-75-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / aq. HNO₃; H₂SO₄ / 0.75 h / 0 °C

2: 93 percent / hydrogen / Pd/C / ethanol / 23 h / 20 °C

With sulfuric acid; hydrogen; nitric acid; palladium on activated charcoal; In ethanol;

DOI:10.1016/j.tet.2007.01.047

upstream raw materials:

ethyl 4-fluoro-3-nitrobenzoate

4-fluorobenzoic acid ethyl ester

3-nitro-4-fluorobenzoic acid

4-fluoro-3-nitrobenzoyl chloride

Downstream raw materials:

ethyl 3-azido-4-fluorobenzoate

ethyl 4-fluoro-3-methoxyacetylaminobenzoate

ethyl 3-{[(2,6-difluorophenyl)sulfonyl]amino}-4-fluorobenzoate

2-methoxymethylbenzothiazole-5-carboxylic acid