4-Ethoxymethyl-benzoic acid

Base Information

• Chemical Name: 4-Ethoxymethyl-benzoic acid
• CAS No.: 146781-28-4
• Molecular Formula: C10H12 O3
• Molecular Weight: 180.203
• Hs Code.: 2918990090
• European Community (EC) Number: 683-465-8
• NSC Number: 210358
• DSSTox Substance ID: DTXSID80308894
• Nikkaji Number: J3.105.010C
• Wikidata: Q82057003
• Mol file: 146781-28-4.mol

Synonyms:4-(ethoxymethyl)benzoic acid;4-Ethoxymethyl-benzoic acid;146781-28-4;Benzoic acid, 4-(ethoxymethyl)-;4-ethoxymethylbenzoic acid;4-(ethoxymethyl)benzoicacid;SCHEMBL1749635;4-ETHOXYMETHYL-BENZOICACID;DTXSID80308894;MFCD00228186;NSC210358;AKOS000102381;NSC-210358;DS-13316;CS-0195990;F16173

Chemical Property of 4-Ethoxymethyl-benzoic acid

Chemical Property:

• Boiling Point: 296.3±23.0 °C(Predicted)
• PKA: 4.22±0.10(Predicted)
• PSA: 46.53000
• Density: 1.143±0.06 g/cm3(Predicted)
• LogP: 1.92130
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.078644241
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

98%Min ^*data from raw suppliers

4-ETHOXYMETHYL-BENZOIC ACID ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOCC1=CC=C(C=C1)C(=O)O

Technology Process of 4-Ethoxymethyl-benzoic acid

There total 6 articles about 4-Ethoxymethyl-benzoic 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: 94.0%

diethoxymethylane (2031-62-1) + methyl 4-formylbenzoate (1571-08-0) → 4-(ethoxymethyl)benzoic acid (146781-28-4)

Guidance literature:

diethoxymethylane; methyl 4-formylbenzoate; With dicarbonyl(pentamethylcyclopentadienyl)(4-methoxyphenyl)iron; In dichloromethane; for 4h; Inert atmosphere; Irradiation; Schlenk technique;

With sodium hydroxide; In methanol; water; Schlenk technique; Inert atmosphere;

DOI:10.1016/j.tetlet.2012.07.038

Reference yield:

4-ethoxymethyl-benzoic acid amide → 4-(ethoxymethyl)benzoic acid (146781-28-4)

Guidance literature:

With sodium ethanolate;

Reference yield:

4-bromomethylbenzoic Acid (6232-88-8) → 4-(ethoxymethyl)benzoic acid (146781-28-4)

Guidance literature:

Multi-step reaction with 2 steps

1: alcoholic sulfuric acid

With sulfuric acid;

upstream raw materials:

4-ethoxymethyl-benzoic acid ethyl ester

4-bromomethylbenzoic Acid

tert-butyl 4-(chloromethyl)benzamide

diethoxymethylane

Downstream raw materials:

4-ethoxymethyl-benzoyl chloride

terephthalic acid

acetic acid

Refernces

• 1、 -. "ALLYLQXY AND ALKYLOXY BENZOIC ACID DELIVERY AGENTS". Page/Page column 46. . Retrieved 2008/12/07.