3-Ethoxybenzoic acid

Base Information

• Chemical Name: 3-Ethoxybenzoic acid
• CAS No.: 621-51-2
• Molecular Formula: C9H10O3
• Molecular Weight: 166.177
• Hs Code.: 2918990090
• European Community (EC) Number: 210-690-7
• UNII: JLG9W27PYL
• DSSTox Substance ID: DTXSID80211152
• Nikkaji Number: J100.252J
• Wikidata: Q27103447
• Metabolomics Workbench ID: 51547
• ChEMBL ID: CHEMBL277420
• Mol file: 621-51-2.mol

Synonyms:3-ETHOXYBENZOIC ACID;621-51-2;Benzoic acid, 3-ethoxy-;m-Ethoxybenzoic acid;3-Ethoxybenzoate;3-Ethoxy-Benzoic Acid;Benzoic acid, m-ethoxy-;MFCD00016517;JLG9W27PYL;CHEBI:27990;EINECS 210-690-7;3-Ethoxybenzoicacid;M-Ethoxybenzoic Acid 3-Ethoxybenzoic Acid;UNII-JLG9W27PYL;3-(ethyloxy)benzoic acid;3-Ethoxybenzoic acid, 97%;CHEMBL277420;SCHEMBL1333545;DTXSID80211152;BBL036980;STK397542;AKOS000144790;AS-58054;SY003340;CS-0100628;FT-0615633;FT-0654018;EN300-51418;C02363;D76136;A833614;AE-562/40249747;Q27103447;F3146-0142;Z111782446;OW7

Chemical Property of 3-Ethoxybenzoic acid

Chemical Property:

• Vapor Pressure: 0.000354mmHg at 25°C
• Melting Point: 136-140 °C(lit. )
• Refractive Index: 1.537
• Boiling Point: 305.7 °C at 760 mmHg
• PKA: 4.10±0.10(Predicted)
• Flash Point: 124.1 °C
• PSA: 46.53000
• Density: 1.166 g/cm³
• LogP: 1.78350
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.062994177
• Heavy Atom Count: 12
• Complexity: 156

Purity/Quality:

99% ^*data from raw suppliers

3-Ethoxybenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC1=CC=CC(=C1)C(=O)O
• Uses: 3-Ethoxybenzoic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.

Technology Process of 3-Ethoxybenzoic acid

There total 17 articles about 3-Ethoxybenzoic 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: 90.0%

3-ethoxybenzoic acid ethyl ester (5432-17-7) → 3-ethoxybenzoic acid (621-51-2)

Guidance literature:

With sodium hydroxide; for 1h; Heating;

DOI:10.1021/jm00019a014

Reference yield: 88.0%

ethyl 3-methoxybenzoate (10259-22-0) → 3-ethoxybenzoic acid (621-51-2)

Guidance literature:

With potassium hydroxide; In tetrahydrofuran; methanol; water; for 5h; Reflux;

DOI:10.1021/acs.jmedchem.0c01564

Reference yield: 60.0%

3-ethoxybenzaldehyde (22924-15-8) → 3-ethoxybenzoic acid (621-51-2)

Guidance literature:

With potassium hydroxide; silver nitrate; In ethanol; at 20 ℃;

DOI:10.1016/j.bmc.2005.04.075

upstream raw materials:

ethanol

3-ethoxytoluene

sodium ethanolate

3-ethoxybenzoic acid ethyl ester

Downstream raw materials:

5-ethoxy-2-(4,4'-bis-dimethylamino-benzhydryl)-benzoic acid

3-ethoxy-benzoyl chloride

2-(3-ethoxy-phenyl)-3-phenyl-5-thioxo-4,5-dihydro-[1,3,4]thiadiazolium betaine

6-ethoxy-3,3-bis-(4-dimethylamino-phenyl)-phthalide

Refernces

• 1、 Hu, Lijun,Ren, Qiang,Deng, Liming,Zhou, Zongtao,Cai, Zongyu,Wang, Bin,Li, Zheng. "Design, synthesis, and biological studies of novel 3-benzamidobenzoic acid derivatives as farnesoid X receptor partial agonist". supporting information. . Retrieved 2020/12/25.
• 2、 -. "AMINO ACID DERIVATIVES FOR THE TREATMENT OF INFLAMMATORY DISEASES". Page/Page column 44. . Retrieved 2020/08/13.