4-(3-Chloro-4-methoxyphenyl)-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(3-Chloro-4-methoxyphenyl)-4-oxobutanoic acid
• CAS No.: 39496-87-2
• Molecular Formula: C11H11ClO4
• Molecular Weight: 242.659
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID40192635
• Wikidata: Q83065297
• Mol file: 39496-87-2.mol

Synonyms:39496-87-2;4-(3-Chloro-4-methoxyphenyl)-4-oxobutanoic acid;Benzenebutanoic acid, 3-chloro-4-methoxy-gamma-oxo-;3-Chloro-4-methoxy-gamma-oxobenzenebutanoic acid;SCHEMBL9263449;DTXSID40192635;TYBSBVRUMNOIHC-UHFFFAOYSA-N;3-(3-Chloro-4-methoxybenzoyl)propionic acid;4-(3-Chloro-4-methoxyphenyl)-4-oxobutanoicacid

Chemical Property of 4-(3-Chloro-4-methoxyphenyl)-4-oxobutanoic acid

Chemical Property:

• PSA: 63.60000
• LogP: 2.39610
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 242.0345865
• Heavy Atom Count: 16
• Complexity: 267

Purity/Quality:

99% ^*data from raw suppliers

4-(3-Chloro-4-methoxyphenyl)-4-oxobutanoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C(=O)CCC(=O)O)Cl

Technology Process of 4-(3-Chloro-4-methoxyphenyl)-4-oxobutanoic acid

There total 4 articles about 4-(3-Chloro-4-methoxyphenyl)-4-oxobutanoic 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: 79.2%

succinic acid anhydride (108-30-5) + 2-Chloroanisole (766-51-8) → 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoic acid (39496-87-2)

Guidance literature:

With aluminium trichloride; In nitrobenzene; 1) 20 deg C, 3 h, 2) 45 deg C, 1 h;

Reference yield:

4-(3-chloro-4-methoxy-phenyl)-4-oxo-butyric acid ethyl ester (107776-24-9) → 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoic acid (39496-87-2)

Guidance literature:

With sodium hydroxide; In ethanol; for 3h; Ambient temperature;

DOI:10.1021/jm00016a020

Reference yield:

2-Chloroanisole (766-51-8) → 4-(3-chloro-4-methoxyphenyl)-4-oxobutanoic acid (39496-87-2)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃ / CH₂Cl₂ / 6 h / Ambient temperature

2: 5 N NaOH / ethanol / 3 h / Ambient temperature

With sodium hydroxide; aluminium trichloride; In ethanol; dichloromethane;

DOI:10.1021/jm00016a020

upstream raw materials:

succinic acid anhydride

2-Chloroanisole

4-(3-chloro-4-methoxy-phenyl)-4-oxo-butyric acid ethyl ester

Downstream raw materials:

6-(3-chloro-4-methoxyphenyl)-4,5-dihydropyridazin-3(2H)-one

C₁₇H₁₃ClN₂O₂

C₁₇H₁₅ClN₂O₂

4-(3-Chloro-4-isopropoxy-phenyl)-4-oxo-butyric acid