Methyl 2-[(4-fluorophenyl)methylidene]-3-oxobutanoate

Base Information

• Chemical Name: Methyl 2-[(4-fluorophenyl)methylidene]-3-oxobutanoate
• CAS No.: 111556-82-2
• Molecular Formula: C12H11FO3
• Molecular Weight: 222.216
• DSSTox Substance ID: DTXSID10705776
• Mol file: 111556-82-2.mol

Synonyms:Methyl 2-[(4-fluorophenyl)methylidene]-3-oxobutanoate;111556-82-2;SCHEMBL2572526;DTXSID10705776

Chemical Property of Methyl 2-[(4-fluorophenyl)methylidene]-3-oxobutanoate

Chemical Property:

• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 222.06922237
• Heavy Atom Count: 16
• Complexity: 301

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 2-[(4-fluorophenyl)methylidene]-3-oxobutanoate

There total 1 articles about Methyl 2-[(4-fluorophenyl)methylidene]-3-oxobutanoate 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:

4-fluorobenzaldehyde (459-57-4) + acetoacetic acid methyl ester (105-45-3) → 2-[1-(4-Fluoro-phenyl)-meth-(Z)-ylidene]-3-oxo-butyric acid methyl ester (111556-82-2)

Guidance literature:

Reference yield: 93.0%

2-[1-(4-Fluoro-phenyl)-meth-(Z)-ylidene]-3-oxo-butyric acid methyl ester (111556-82-2) → methyl 2-(4-fluorobenzyl)-3-oxobutanoate (122255-02-1)

Guidance literature:

With triethylsilane; iron(III) chloride hexahydrate; In dichloromethane; at 20 ℃; for 8h; chemoselective reaction;

DOI:10.1016/j.tetlet.2018.07.041

Reference yield: 78.0%

4-fluorobenzylidenemalononitrile (2826-22-4) + 2-[1-(4-Fluoro-phenyl)-meth-(Z)-ylidene]-3-oxo-butyric acid methyl ester (111556-82-2) → methyl (4RS,6SR)-5,5-dicyano-4,6-bis(4-fluorophenyl)-2-methyl-1,4,5,6-tetrahydropyridine-3-carboxylate

Guidance literature:

With ammonium hydroxide; In methanol; at 20 ℃; for 4h; diastereoselective reaction;

DOI:10.1007/s11172-018-2327-9

upstream raw materials:

4-fluorobenzaldehyde

acetoacetic acid methyl ester

Downstream raw materials:

isobutyl methyl 1,4-dihydro-2,6-dimethyl-4-(4-fluorophenyl)-3,5-pyridinedicarboxylate

4-(4-fluoro-phenyl)-2-methoxy-6-methyl-1,4-dihydro-pyrimidine-5-carboxylic acid methyl ester

6-(4-fluorophenyl)-1,6-dihydro-2-methoxy-5-methoxycarbonyl-4-methyl-1-[(4-nitrophenyloxy)carbonyl]pyrimidine

6-(4-fluoro-phenyl)-2-methoxy-1-[3-(4-methoxycarbonyl-4-phenyl-piperidin-1-yl)-propylcarbamoyl]-4-methyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester

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