Methyl 3-(2-fluorophenyl)-3-oxopropanoate

Base Information

• Chemical Name: Methyl 3-(2-fluorophenyl)-3-oxopropanoate
• CAS No.: 185302-86-7
• Molecular Formula: C10H9FO3
• Molecular Weight: 196.178
• Hs Code.: 2918300090
• European Community (EC) Number: 673-449-9
• DSSTox Substance ID: DTXSID901282232
• Nikkaji Number: J1.225.918B
• Mol file: 185302-86-7.mol

Synonyms:methyl 3-(2-fluorophenyl)-3-oxopropanoate;185302-86-7;methyl 2-fluorobenzoylacetate;3-(2-Fluoro-phenyl)-3-oxo-propionic acid methyl ester;592533-70-5;MFCD03424763;3-(2-FLUORO-PHENYL)-3-OXO-PROPIONIC ACID METHYLESTER;Methyl 2'-fluorobenzoylacetate;2-Fluoro-b-oxo-benzenepropanoic acid methyl ester;SCHEMBL3692544;Methyl-2'-fluorobenzoyl acetate;Benzenepropanoic acid, 2-fluoro-beta-oxo-, methyl ester;HVFIYFIBZJWQAE-UHFFFAOYSA-N;AM801;DTXSID901282232;AB7528;AKOS006276120;Methyl 2-fluoro-beta-oxobenzenepropanoate;AS-44851;methyl3-(2-fluorophenyl)-3-oxopropanoate;SY122679;CS-0150724;FT-0723404;A908236;3-(2-fluorophenyl)-3-oxo-propanoic acid methyl ester;3-Oxo-3-(2-fluorophenyl)propionic acid methyl ester

Chemical Property of Methyl 3-(2-fluorophenyl)-3-oxopropanoate

Chemical Property:

• PSA: 43.37000
• LogP: 1.57150
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 196.05357231
• Heavy Atom Count: 14
• Complexity: 227

Purity/Quality:

97% ^*data from raw suppliers

Methyl3-(2-fluorophenyl)-3-oxopropanoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC(=O)C1=CC=CC=C1F

Technology Process of Methyl 3-(2-fluorophenyl)-3-oxopropanoate

There total 5 articles about Methyl 3-(2-fluorophenyl)-3-oxopropanoate 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: 81.0%

acetoacetic acid methyl ester (105-45-3) + 2-Fluorobenzoyl chloride (393-52-2) → methyl 3-(2-fluorophenyl)-3-oxopropanoate (185302-86-7)

Guidance literature:

acetoacetic acid methyl ester; With triethylamine; magnesium chloride; In dichloromethane; at 20 ℃; for 0.5h; Inert atmosphere;

With n-butyllithium; In hexane; dichloromethane; at 0 ℃; for 0.5h; Inert atmosphere;

2-Fluorobenzoyl chloride; In hexane; dichloromethane; at 0 - 20 ℃;

DOI:10.3762/bjoc.16.22

Reference yield: 55.0%

2'-Fluoroacetophenone (445-27-2) + carbonic acid dimethyl ester (616-38-6) → methyl 3-(2-fluorophenyl)-3-oxopropanoate (185302-86-7)

Guidance literature:

2'-Fluoroacetophenone; carbonic acid dimethyl ester; With sodium hydride; In toluene; mineral oil; Reflux;

With acetic acid; In water; toluene; mineral oil;

Reference yield:

monomethyl monopotassium malonate (38330-80-2) + 2-Fluorobenzoyl chloride (393-52-2) → methyl 3-(2-fluorophenyl)-3-oxopropanoate (185302-86-7)

Guidance literature:

monomethyl monopotassium malonate; With triethylamine; magnesium chloride; In acetonitrile; at 10 - 50 ℃; Inert atmosphere;

2-Fluorobenzoyl chloride; In acetonitrile; at 0 - 70 ℃; Inert atmosphere;

With hydrogenchloride; In water; acetonitrile; pH=5 - 6;

DOI:10.1039/c3cc41690a

upstream raw materials:

2'-Fluoroacetophenone

carbonic acid dimethyl ester

o-fluoro-benzoic acid

monomethyl monopotassium malonate

Downstream raw materials:

methyl 2-(2-fluorobenzoyl)pent-4-ynoate

methyl 1-methyl-4-oxo-2-phenyl-1,4-dihydroquinoline-3-carboxylate

7-hydroxy-4-(2-fluoro-phenyl)-2H-1-benzopyran-2-one

C₁₅H₁₅FO₃