4-(2-Hydroxyethyl)benzoic acid

Base Information

• Chemical Name: 4-(2-Hydroxyethyl)benzoic acid
• CAS No.: 46112-46-3
• Molecular Formula: C9H10 O3
• Molecular Weight: 166.177
• Hs Code.: 2918199090
• European Community (EC) Number: 800-610-4
• DSSTox Substance ID: DTXSID20333443
• Nikkaji Number: J912.138B
• Wikidata: Q72484047
• ChEMBL ID: CHEMBL339052
• Mol file: 46112-46-3.mol

Synonyms:4-(2-hydroxyethyl)benzoic acid;46112-46-3;Benzoic acid, 4-(2-hydroxyethyl)-;4-(2-Hydroxyethyl)benzoicacid;4-(2-Hydroxy-ethyl)-benzoic acid;SCHEMBL49705;CHEMBL339052;DTXSID20333443;AMY16100;MFCD02114379;AKOS006277994;CS-W021987;AC-26807;AS-60133;FT-0696110;C75240;EN300-180280;Z1198159608

Chemical Property of 4-(2-Hydroxyethyl)benzoic acid

Chemical Property:

• Melting Point: 127-128 °C
• Boiling Point: 345.8±25.0 °C(Predicted)
• PKA: 4.26±0.10(Predicted)
• PSA: 57.53000
• Density: 1.256±0.06 g/cm3(Predicted)
• LogP: 0.91960
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.062994177
• Heavy Atom Count: 12
• Complexity: 148

Purity/Quality:

90.0%Min ^*data from raw suppliers

4-(2-Hydroxyethyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCO)C(=O)O

Technology Process of 4-(2-Hydroxyethyl)benzoic acid

There total 15 articles about 4-(2-Hydroxyethyl)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: 100.0%

4-(2-hydroxyethyl)benzoic acid methyl ester (46190-45-8) → 4-(2-((tert-butyldimethylsilyl)oxy)ethyl)benzoic acid (46112-46-3)

Guidance literature:

4-(2-hydroxyethyl)benzoic acid methyl ester; With sodium hydroxide; In methanol; water; at 20 ℃; for 48h;

With hydrogenchloride; In water;

DOI:10.1016/j.bmc.2013.03.074

Reference yield: 100.0%

4-(2-hydroxyethyl)benzonitrile (69395-13-7) → 4-(2-((tert-butyldimethylsilyl)oxy)ethyl)benzoic acid (46112-46-3)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 20 - 90 ℃; for 10h; Inert atmosphere;

Reference yield: 61.0%

methyl 4-(2-((tert-butyldimethylsilyl)oxy)ethyl)benzoate → 4-(2-((tert-butyldimethylsilyl)oxy)ethyl)benzoic acid (46112-46-3)

Guidance literature:

With methanol; lithium hydroxide monohydrate;

upstream raw materials:

4-bromophenethanol

n-butyllithium

diethyl ether

carbon dioxide

Downstream raw materials:

4-(2-hydroxyethyl)-N-(4-(4-(2-methoxyphenyl)-1,4-diazepan-1-yl)butyl)benzamide

ethyl 4-(2-hydroxyethyl)benzoate

Refernces

• 1、 Chao, Rebecca R.,Lau, Ian C.-K.,Coleman, Tom,Churchman, Luke R.,Child, Stella A.,Lee, Joel H. Z.,Bruning, John B.,De Voss, James J.,Bell, Stephen G.. "The Stereoselective Oxidation of para-Substituted Benzenes by a Cytochrome P450 Biocatalyst". supporting information. p. 14765 - 14777. Retrieved 2021/09/14.
• 2、 -. "Selective A2A receptor antagonist". . . Retrieved 2018/12/14.