3-Ethoxy-2,4,5-trifluorobenzoic acid

Base Information

• Chemical Name: 3-Ethoxy-2,4,5-trifluorobenzoic acid
• CAS No.: 169507-61-3
• Molecular Formula: C9H7F3O3
• Molecular Weight: 220.15
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID90442773
• Wikidata: Q72472104
• Mol file: 169507-61-3.mol

Synonyms:169507-61-3;2,4,5-Trifluoro-3-ethoxybenzoic acid;2,4,5-Trifluoro-3-ethoxy benzoic acid;3-ETHOXY-2,4,5-TRIFLUOROBENZOIC ACID;3-ethoxy-2,4,5-trifluoro-benzoic Acid;SCHEMBL8593509;DTXSID90442773;HXAPHOPNZQFBEJ-UHFFFAOYSA-N;MFCD08459286;AKOS015890079;AC-4011;DS-12484;CS-0061635;FT-0655122;A20082;EN300-7355189;Z1509555607

Chemical Property of 3-Ethoxy-2,4,5-trifluorobenzoic acid

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Refractive Index: 1.485
• Boiling Point: 297.437 °C at 760 mmHg
• PKA: 2.77±0.10(Predicted)
• Flash Point: 133.686 °C
• PSA: 46.53000
• Density: 1.419 g/cm³
• LogP: 2.20080
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 220.03472857
• Heavy Atom Count: 15
• Complexity: 237

Purity/Quality:

99% ^*data from raw suppliers

2,4,5-Trifluoro-3-ethoxybenzoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=C(C(=CC(=C1F)F)C(=O)O)F

Technology Process of 3-Ethoxy-2,4,5-trifluorobenzoic acid

There total 2 articles about 3-Ethoxy-2,4,5-trifluorobenzoic acid 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: 79.0%

ethyl 3-ethoxy-2,4,5-trifluorobenzoate (172602-80-1) → 3-ethoxy-2,4,5-trifluorobenzoic acid (169507-61-3)

Guidance literature:

With sodium hydroxide; In methanol; for 3h; Ambient temperature;

DOI:10.1021/jm00022a013

Reference yield:

2,4,5-trifluoro-3-hydroxybenzoic acid (116751-24-7) → 3-ethoxy-2,4,5-trifluorobenzoic acid (169507-61-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent / NaH / dimethylformamide / 18 h

2: 79 percent / 1.0 N aq. NaOH / methanol / 3 h / Ambient temperature

With sodium hydroxide; sodium hydride; In methanol; N,N-dimethyl-formamide;

DOI:10.1021/jm00022a013

Reference yield:

3-ethoxy-2,4,5-trifluorobenzoic acid (169507-61-3) → 3-ethoxy-2,4,5-trifluorobenzoyl chloride (172602-81-2)

Guidance literature:

With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; for 18h; Ambient temperature;

DOI:10.1021/jm00022a013

upstream raw materials:

ethyl 3-ethoxy-2,4,5-trifluorobenzoate

2,4,5-trifluoro-3-hydroxybenzoic acid

Downstream raw materials:

3-ethoxy-2,4,5-trifluorobenzoyl chloride

ethyl (3-ethoxy-2,4,5-trifluorobenzoyl)acetate

(Z)-3-Cyclopropylamino-2-(3-ethoxy-2,4,5-trifluoro-benzoyl)-acrylic acid ethyl ester

ethyl 1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-ethoxy-4-oxo-3-quinolinecarboxylate

Refernces