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CAS No.: | 52793-11-0 |
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Name: | N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide |
Molecular Structure: | |
Formula: | C11H12ClNO3 |
Molecular Weight: | 241.674 |
Synonyms: | o-Acetoacetanisidide,5'-chloro- (7CI);2-Methoxy-5-chloroacetoacetanilide;N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide;NSC 165882; |
EINECS: | 258-189-2 |
Density: | 1.281±0.06 g/cm3(Predicted) |
Melting Point: | 92 °C |
Boiling Point: | 396.2±37.0 °C(Predicted) |
Solubility: | 250mg/L at 22℃ |
PSA: | 58.89000 |
LogP: | 2.91570 |
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This chemical is called N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide, and it can also be named as 5'-Chloro-2'-methoxyacetoacetanilide. With the molecular formula of C11H12ClNO3, its molecular weight 241.67. In addition, the CAS registry number of this chemical is 52793-11-0, and it is white to pink powder.
Other characteristics of this chemical can be summarised as followings:(1)XLogP3-AA 2.1; (2)H-Bond Donor: 1; (3)H-Bond Acceptor: 3; (4)Rotatable Bond Count: 4; (5)Tautomer Count: 8; (6)Exact Mass: 241.050571; (7)MonoIsotopic Mass: 241.050571; (8)Topological Polar Surface Area: 55.4; (9)Heavy Atom Count: 16; (10)Formal Charge: 0; (11)Complexity: 270; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 0; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1.
Uses of this chemical: The N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide is often used as intermediate for the manufacture of organic pigments. The 1-(5-chloro-2-methoxy-phenyl)-2,6-dimethyl-4-oxo-1,4-dihydro-pyridine-3-carboxylic acid (5-chloro-2-methoxy-phenyl)-amide could be obtained by the N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide. This reaction needs the reagent of p-toluenesulfonic acid (ptsa) and the solvent of benzene. In addition, this reaction should take for 24 hours and the yield is 64.8 %. The other condition is heating.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)CC(=O)NC1=C(C=CC(=C1)Cl)OC
(2)InChI: InChI=1S/C11H12ClNO3/c1-7(14)5-11(15)13-9-6-8(12)3-4-10(9)16-2/h3-4,6H,
5H2,1-2H3,(H,13,15)
(3)InChIKey: HSGGSKCDDPPKMD-UHFFFAOYSA-N