Ethyl (3-chlorobenzoyl)acetate

Base Information

• Chemical Name: Ethyl (3-chlorobenzoyl)acetate
• CAS No.: 33167-21-4
• Molecular Formula: C11H11 Cl O3
• Molecular Weight: 226.66
• Hs Code.: 2918300090
• European Community (EC) Number: 877-623-7
• DSSTox Substance ID: DTXSID30374044
• Wikidata: Q72473553
• Mol file: 33167-21-4.mol

Synonyms:33167-21-4;Ethyl (3-chlorobenzoyl)acetate;ethyl 3-(3-chlorophenyl)-3-oxopropanoate;ETHYL(3-CHLOROBENZOYL)ACETATE;MFCD03424810;Ethyl 3-(3-chlorophenyl)-3-oxo-propanoate;3-(3-Chloro-phenyl)-3-oxo-propionic acid ethyl ester;SCHEMBL1167517;DTXSID30374044;Ethyl 2-(3-chlorobenzoyl)acetate;WWFYJJHEBDWEJF-UHFFFAOYSA-N;AB2835;STL131873;AKOS000265665;AC-7798;Ethyl (3-chlorobenzoyl)acetate, >=97%;AS-44661;SY079907;ethyl 3-(3-chlorophenyl)-3-oxopropionate;CS-0099790;FT-0647064;EN300-115242;3-(3-chlorophenyl)-3-oxopropanoic acid ethyl ester;3-(3-chlorophenyl)-3-oxopropionic acid ethyl ester;J-019053;Z362636794;Benzenepropanoic acid, 3-chloro-.beta.-oxo-, ethyl ester

Chemical Property of Ethyl (3-chlorobenzoyl)acetate

Chemical Property:

• Vapor Pressure: 0.000525mmHg at 25°C
• Refractive Index: n20/D 1.5460(lit.)
• Boiling Point: 312.5°Cat760mmHg
• PKA: 9.91±0.46(Predicted)
• Flash Point: 127.4°C
• PSA: 43.37000
• Density: 1.213
• LogP: 2.47590
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 226.0396719
• Heavy Atom Count: 15
• Complexity: 240

Purity/Quality:

99%, ^*data from raw suppliers

Ethyl (3-chlorobenzoyl)acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)C1=CC(=CC=C1)Cl
• Uses: Reagent / reactant involved in:? ;Oxidative cross-coupling via dioxygen activation with indoles1? ;Chlorination and hydrosilylation for synthesis of α-hydroxy β-amino acid derivatives2? ;Precursor for substrates for chiral Lewis base-catalyzed stereoselective reduction with trichlorosilane and water3? ;Intramolecular cyclization for synthesis of dihydrofurans4? ;Rate acceleration of Michael reactions5? ;Cerium ammonium nitrate-mediated oxidative coupling6 Reagent / reactant involved in:Oxidative cross-coupling via dioxygen activation with indolesChlorination and hydrosilylation for synthesis of α-hydroxy β-amino acid derivativesPrecursor for substrates for chiral Lewis base-catalyzed stereoselective reduction with trichlorosilane and waterIntramolecular cyclization for synthesis of dihydrofuransRate acceleration of Michael reactionsCerium ammonium nitrate-mediated oxidative coupling

Technology Process of Ethyl (3-chlorobenzoyl)acetate

There total 10 articles about Ethyl (3-chlorobenzoyl)acetate 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: 92.7%

3'-Chloroacetophenone (99-02-5) + Diethyl carbonate (105-58-8,76619-83-5) → 3-(3-chloro-phenyl)-3-oxo-propionic acid ethyl ester (33167-21-4)

Guidance literature:

3'-Chloroacetophenone; Diethyl carbonate; With sodium hydride; In mineral oil; at 85 ℃; for 2h;

With acetic acid; In water; mineral oil;

DOI:10.1111/j.1747-0285.2010.01077.x

Reference yield:

ethyl potassium malonate (6148-64-7) + m-Chlorobenzoyl chloride (618-46-2) → 3-(3-chloro-phenyl)-3-oxo-propionic acid ethyl ester (33167-21-4)

Guidance literature:

With triethylamine; magnesium chloride;

DOI:10.1016/j.bmc.2005.11.008

Reference yield:

2-(3-chloro-benzoyl)-3-oxo-butyric acid ethyl ester (893643-63-5) → 3-(3-chloro-phenyl)-3-oxo-propionic acid ethyl ester (33167-21-4)

Guidance literature:

With potassium hydroxide; ammonium hydroxide; ammonium chloride; Yield given. Multistep reaction; 1.) EtOH, RT, 15 min, 2.) H₂O, 2.5 h;

DOI:10.1016/0223-5234(96)88290-0

upstream raw materials:

m-Chlorobenzoyl chloride

ethyl bromoacetate

2-(3-chloro-benzoyl)-3-oxo-butyric acid ethyl ester

3'-Chloroacetophenone

Downstream raw materials:

6-(3-chlorophenyl)-2-thiouracil

3-(3-chlorophenyl)isoxazol-5(4H)-one

2-Amino-6-(3-chloro-phenyl)-3H-pyrimidin-4-one

2-(3'-Chlorophenyl)-6,8-dimethyl-pyrido[1,2-a]pyrimidin-4-one

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