Benzeneacetic acid, alpha,4-dihydroxy-, methyl ester

Base Information

• Chemical Name: Benzeneacetic acid, alpha,4-dihydroxy-, methyl ester
• CAS No.: 68758-69-0
• Deprecated CAS: 136205-54-4
• Molecular Formula: C9H10O4
• Molecular Weight: 182.176
• DSSTox Substance ID: DTXSID60887495
• Nikkaji Number: J441.212E
• Mol file: 68758-69-0.mol

Synonyms:68758-69-0;Methyl alpha,4-dihydroxyphenylacetate;Benzeneacetic acid, alpha,4-dihydroxy-, methyl ester;methyl 2-hydroxy-2-(4-hydroxyphenyl)acetate;Benzeneacetic acid, .alpha.,4-dihydroxy-, methyl ester;SCHEMBL3012929;DTXSID60887495;4-hydroxymandelic acid methyl ester;AKOS011495716;alpha,4-Dihydroxybenzeneacetic acid methyl ester;hydroxy-(4-hydroxy-phenyl)-acetic acid methyl ester

Chemical Property of Benzeneacetic acid, alpha,4-dihydroxy-, methyl ester

Chemical Property:

• Vapor Pressure: 4.45E-05mmHg at 25°C
• Melting Point: 141 °C(Solv: benzene (71-43-2))
• Boiling Point: 336.3°C at 760 mmHg
• PKA: 9.61±0.26(Predicted)
• Flash Point: 136.8°C
• PSA: 66.76000
• Density: 1.311g/cm³
• LogP: 0.59860
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 182.05790880
• Heavy Atom Count: 13
• Complexity: 173

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Benzeneacetic acid, alpha,4-dihydroxy-, methyl ester

There total 7 articles about Benzeneacetic acid, alpha,4-dihydroxy-, methyl ester 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: 95.0%

4-hydroxy-alpha-oxobenzeneacetic acid methyl ester (38250-16-7) → methyl 2-(4-hydroxyphenyl)-2-hydroxyacetate (68758-69-0)

Guidance literature:

With methanol; benzaldehyde; 1,3-bis(mesityl)imidazolium chloride; triethylamine; at 25 ℃; for 5h; regioselective reaction; Inert atmosphere;

DOI:10.1016/j.tetlet.2010.12.022

Reference yield: 91.0%

→ methyl 2-(4-hydroxyphenyl)-2-hydroxyacetate (68758-69-0)

Guidance literature:

With hydrogenchloride; at 80 - 90 ℃;

Reference yield: 50.0%

methanol (67-56-1) + 4-hydroxymandelic acid (1198-84-1) → methyl 2-(4-hydroxyphenyl)-2-hydroxyacetate (68758-69-0)

Guidance literature:

With sulfuric acid; at 20 ℃; for 2h;

DOI:10.3987/COM-17-13791

upstream raw materials:

methyl (±)-2-(4-aminophenyl)-2-hydroxyacetate

methanol

4-hydroxymandelic acid

methyl iodide

Downstream raw materials:

4-hydroxymandelic acid

[4-(4-bromo-butoxy)-phenyl]-hydroxy-acetic acid methyl ester

[4-(3-bromo-propoxy)-phenyl]-hydroxy-acetic acid methyl ester

hydroxy-{4-[3-(4-phenoxy-phenoxy)-propoxy]-phenyl}-acetic acid methyl ester

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