n-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide

Base Information

• Chemical Name: n-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide
• CAS No.: 52793-11-0
• Molecular Formula: C11H12ClNO3
• Molecular Weight: 241.674
• Hs Code.: 2924299090
• European Community (EC) Number: 258-189-2
• NSC Number: 165882
• UNII: Y11EJY685E
• DSSTox Substance ID: DTXSID6068806
• Nikkaji Number: J60.204C
• Wikidata: Q27294115
• ChEMBL ID: CHEMBL1339611
• Mol file: 52793-11-0.mol

Synonyms:n-(5-chloro-2-methoxyphenyl)-3-oxobutanamide;52793-11-0;5'-Chloro-2'-methoxyacetoacetanilide;Butanamide, N-(5-chloro-2-methoxyphenyl)-3-oxo-;UNII-Y11EJY685E;Y11EJY685E;EINECS 258-189-2;NSC 165882;NSC-165882;EC 258-189-2;N-(5-Chloro-2-methoxy-phenyl)-3-oxo-butyramide;NSC165882;CBMicro_010213;acetoacetic acid-(5-chloro-2-methoxy-anilide);MLS000109853;SCHEMBL8824794;CHEMBL1339611;DTXSID6068806;HMS2303I05;SMSF0013678;AKOS000200119;CB13128;2-METHOXY-5-CHLOROACETOACETANILIDE;5'-CHLORO-ORTHO-ACETOACETANISIDIDE;5-CHLORO-2-METHOXYACETOACETANILIDE;O-ACETOACETANISIDIDE, 5'-CHLORO-;SMR000105788;BIM-0009943.P001;N-(5-Chloro-2-methoxyphenyl)acetoacetamide;CS-0307768;FT-0621784;EN300-06684;A829842;W-111059;Q27294115;Z56943783;N-(5-chloranyl-2-methoxy-phenyl)-3-oxidanylidene-butanamide

Chemical Property of n-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide

Chemical Property:

• Melting Point: 92 °C
• Boiling Point: 396.2±37.0 °C(Predicted)
• PKA: 10.98±0.46(Predicted)
• PSA: 58.89000
• Density: 1.281±0.06 g/cm3(Predicted)
• LogP: 2.91570
• Water Solubility.: 250mg/L at 22℃
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 241.0505709
• Heavy Atom Count: 16
• Complexity: 270

Purity/Quality:

99% ^*data from raw suppliers

5'-CHLORO-2'-METHOXYACETOACETANILIDE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)CC(=O)NC1=C(C=CC(=C1)Cl)OC
• Uses: Intermediate for the manufacture of organic pigments.

Technology Process of n-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide

There total 2 articles about n-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide 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:

ethyl acetoacetate (141-97-9) + 5-chloro-2-methoxyaniline (95-03-4) → acetoacetic acid-(5-chloro-2-methoxy-anilide) (52793-11-0)

Guidance literature:

at 160 ℃;

DOI:10.1021/ja01197a516

Reference yield:

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + 5-chloro-2-methoxyaniline (95-03-4) → acetoacetic acid-(5-chloro-2-methoxy-anilide) (52793-11-0)

Guidance literature:

DOI:10.1246/bcsj.36.492

Reference yield: 98.0%

acetoacetic acid-(5-chloro-2-methoxy-anilide) (52793-11-0) → N-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-oxobutanamide (1439365-77-1)

Guidance literature:

With 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2 2 2]octane bis(tetrafluoroborate); potassium carbonate; In water; at 20 ℃; for 10h;

DOI:10.1016/j.jfluchem.2013.03.016

upstream raw materials:

ethyl acetoacetate

5-chloro-2-methoxyaniline

4-methyleneoxetan-2-one

Downstream raw materials:

(2-Hydroxy-5-sulfamoyl-phenylazo)-5-chlor-2-methoxy-acetoacetanilid

N,1-bis(5-chloro-2-methoxyphenyl)-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

N-(5-chloro-2-methoxyphenyl)-2-((dimethylamino)methylene)-3-oxobutanamide

C₂₂H₂₀Cl₂N₂O₄