4-Ethylbenzoic acid

Base Information

• Chemical Name: 4-Ethylbenzoic acid
• CAS No.: 619-64-7
• Molecular Formula: C9H10O2
• Molecular Weight: 150.177
• Hs Code.: 29163900
• European Community (EC) Number: 210-605-3
• NSC Number: 59888
• UNII: 9TKM8P0G6R
• DSSTox Substance ID: DTXSID3073212
• Nikkaji Number: J1.670E
• Wikidata: Q27162300
• Metabolomics Workbench ID: 38019
• ChEMBL ID: CHEMBL100768
• Mol file: 619-64-7.mol

Synonyms:4-ethylbenzoate;4-ethylbenzoic acid

Chemical Property of 4-Ethylbenzoic acid

Chemical Property:

• Appearance/Colour: white to beige powder
• Vapor Pressure: 0.00338mmHg at 25°C
• Melting Point: 112-113 °C(lit.)
• Refractive Index: 1.5188 (estimate)
• Boiling Point: 270.3 °C at 760 mmHg
• PKA: pK1:4.35 (25°C)
• Flash Point: 125.1 °C
• PSA: 37.30000
• Density: 1.114 g/cm³
• LogP: 1.94720
• Storage Temp.: Store below +30°C.
• Solubility.: Chloroform (Sparingly), Methanol (Slightly)
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 150.068079557
• Heavy Atom Count: 11
• Complexity: 135

Purity/Quality:

99% ^*data from raw suppliers

4-Ethylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 22-36/37
• Safety Statements: 22-24/25-37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC=C(C=C1)C(=O)O
• Recent ClinicalTrials: Therapeutic Effect of Ethanol-gelfoam Mixture for the Treatment of Arterioportal Shunts (APS) in Patients With HCC
• Uses: 4-Ethylbenzoic acid was used in the synthesis of ethyl 4-vinyl-α-cyano-β-phenylcinnamate. It was also used to functionalize the edge of “pristine” graphite in the presence of polyphosphoric acid/phosphorus pentoxide. Intermediates of Liquid Crystals

Technology Process of 4-Ethylbenzoic acid

There total 66 articles about 4-Ethylbenzoic 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: 99.0%

triethyl borane (97-94-9) + 4-Bromobenzoic acid (586-76-5) → p-ethylbenzoic acid (619-64-7)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In tetrahydrofuran; chemoselective reaction; Inert atmosphere; Reflux;

DOI:10.1016/j.tetlet.2009.01.090

Reference yield: 96.4%

4-ethylacetophenone (937-30-4) → p-ethylbenzoic acid (619-64-7)

Guidance literature:

With sodium hypochlorite; acetone; at 20 - 32 ℃; for 4.5h; Reagent/catalyst; Temperature;

Reference yield: 95.0%

carbon dioxide (124-38-9,18923-20-1) + 4-ethylphenylboronic acid (63139-21-9) → p-ethylbenzoic acid (619-64-7)

Guidance literature:

With chloro[1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene]copper(I); potassium methanolate; In tetrahydrofuran; at 70 ℃; for 24h; Schlenk technique; Sealed tube;

upstream raw materials:

oxalyl dichloride

ethylbenzene

potassium ethoxide

4-ethylacetophenone

Downstream raw materials:

4-ethyl-benzoic acid methyl ester

ethyl ester of para-ethylbenzoic acid

4-ethylacetophenone

methyl cis and trans-4-ethylcyclohexanecarboxylate

Refernces

• 1、 Qiu, Chuntian,Sun, Yangyang,Xu, Yangsen,Zhang, Bing,Zhang, Xu,Yu, Lei,Su, Chenliang. "Photoredox-Catalyzed Simultaneous Olefin Hydrogenation and Alcohol Oxidation over Crystalline Porous Polymeric Carbon Nitride". . p. 3344 - 3350. Retrieved 2021/07/26.
• 2、 -. "Synthesis method of 4-ethylbenzoic acid". Paragraph 0007; 0018-0033. . Retrieved 2020/05/11.