Propanoic acid, 3-chloro-3-oxo-, phenylmethyl ester

Base Information

• Chemical Name: Propanoic acid, 3-chloro-3-oxo-, phenylmethyl ester
• CAS No.: 69479-87-4
• Molecular Formula: C10H9ClO3
• Molecular Weight: 212.633
• DSSTox Substance ID: DTXSID00456922
• Wikidata: Q82279544
• Mol file: 69479-87-4.mol

Synonyms:benzyl 3-chloro-3-oxopropanoate;69479-87-4;Propanoic acid, 3-chloro-3-oxo-, phenylmethyl ester;SCHEMBL4879825;Benzyl 3-chloro-3-oxopropionate;DTXSID00456922;GLYHCWJJSNQABQ-UHFFFAOYSA-N

Chemical Property of Propanoic acid, 3-chloro-3-oxo-, phenylmethyl ester

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 212.0240218
• Heavy Atom Count: 14
• Complexity: 209

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: C1=CC=C(C=C1)COC(=O)CC(=O)Cl

Technology Process of Propanoic acid, 3-chloro-3-oxo-, phenylmethyl ester

There total 8 articles about Propanoic acid, 3-chloro-3-oxo-, phenylmethyl 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: 82.0%

malonic acid dibenzyl ester (15014-25-2) → Malonic acid monobenzyl ester acid chloride (69479-87-4)

Guidance literature:

malonic acid dibenzyl ester; With potassium hydroxide; benzyl alcohol; at 20 ℃;

With oxalyl dichloride; In toluene; at 34 ℃;

DOI:10.1055/s-2003-39290

Reference yield:

oxalyl dichloride (79-37-8) + malonic acid monobenzyl ester (40204-26-0) → Malonic acid monobenzyl ester acid chloride (69479-87-4)

Guidance literature:

In dichloromethane; N,N-dimethyl-formamide; at 20 ℃; for 2h;

Reference yield:

malonic acid monobenzyl ester potassium salt (41087-88-1) → Malonic acid monobenzyl ester acid chloride (69479-87-4)

Guidance literature:

With oxalyl dichloride; In toluene; at 34 ℃; for 24h;

DOI:10.1021/ol027387q

upstream raw materials:

malonic acid dibenzyl ester

malonic acid monobenzyl ester potassium salt

benzyl alcohol

malonoyl dichloride

Downstream raw materials:

benzyl-isobornyl-malonate

N-<1-(2-Phenyl-(N-benzylmalonyl)-aminoethyl)>-N-benzyloxycarbonyl-glycine t-butyl ester

N-benzyl-N-ethoxycarbonylmethyl malonic acid monoamide benzyl ester

benzyl 3-[2-(ethoxycarbonyl)-6-methyl-3,4-dihydro-1,4-benzoxazin-4-yl]-3-oxopropanoate