4-(2-Methoxy-2-oxoethyl)benzoic acid

Base Information

• Chemical Name: 4-(2-Methoxy-2-oxoethyl)benzoic acid
• CAS No.: 87524-66-1
• Molecular Formula: C10H10O4
• Molecular Weight: 194.187
• European Community (EC) Number: 824-080-9
• Nikkaji Number: J1.394.577B
• Mol file: 87524-66-1.mol

Synonyms:4-(2-methoxy-2-oxoethyl)benzoic acid;87524-66-1;Benzeneacetic acid, 4-carboxy-, a-methyl ester;MFCD18782075;4-((methoxycarbonyl) methyl)benzoic acid;SCHEMBL479979;LUFHLJPQDOKZKU-UHFFFAOYSA-N;4-Methoxycarbonylmethyl-benzoic acid;4-(2-methoxy-2-oxoethyl)benzoicacid;AKOS006370364;DS-11678;SY199611;4-[2-(Methyloxy)-2-oxoethyl]benzoic acid;CS-0105464;EN300-203147;A900644;Z1198661961

Chemical Property of 4-(2-Methoxy-2-oxoethyl)benzoic acid

Chemical Property:

• Melting Point: 136 °C
• Boiling Point: 331.0±25.0 °C(Predicted)
• PKA: 4.16±0.10(Predicted)
• PSA: 63.60000
• Density: 1.254±0.06 g/cm3(Predicted)
• LogP: 1.10030
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 194.05790880
• Heavy Atom Count: 14
• Complexity: 216

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC1=CC=C(C=C1)C(=O)O

Technology Process of 4-(2-Methoxy-2-oxoethyl)benzoic acid

There total 5 articles about 4-(2-Methoxy-2-oxoethyl)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: 91.0%

methanol (67-56-1) + 4-(carboxymethyl)benzoic acid (501-89-3) → 4-(methoxycarbonylmethyl)benzoic acid (87524-66-1)

Guidance literature:

With thionyl chloride; at 20 ℃;

Reference yield: 90.0%

methanol (67-56-1) + 4-(carboxymethyl)benzoic acid (501-89-3) → methyl 4-(2-methoxy-2-oxoethyl)benzoate (52787-14-1) + 4-(methoxycarbonylmethyl)benzoic acid (87524-66-1)

Guidance literature:

With thionyl chloride; at 25 - 27 ℃; for 7h;

Reference yield:

4-cyanobenzyl bromide (17201-43-3) → 4-(methoxycarbonylmethyl)benzoic acid (87524-66-1)

Guidance literature:

Multi-step reaction with 3 steps

1: tetrabutylammomium bromide / dichloromethane; water / 20 °C

2: sodium hydroxide; water / 2 h / 95 °C / Sealed tube

3: thionyl chloride / 20 °C

With thionyl chloride; tetrabutylammomium bromide; water; sodium hydroxide; In dichloromethane; water;

upstream raw materials:

methanol

4-(carboxymethyl)benzoic acid

4-cyanophenylacetic acid

4-(cyanomethyl)benzonitrile

Downstream raw materials:

4-[(methoxycarbonyl)methyl]benzoyl chloride

tert-butyl 4-(2-methoxy-2-oxoethyl)benzoate

methyl [4-({[2-[(tert-butoxycarbonyl)amino]-5-(2-thienyl)phenyl]amino}carbonyl)phenyl]acetate

C₁₉H₂₀O₄

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