CAS No.5437-98-9,4'-Methoxyacetoacetanilide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5437-98-9
Name:	4'-Methoxyacetoacetanilide
Article Data:	53
Cas Database

Formula:	C₁₁H₁₃NO₃
Molecular Weight:	207.229
Synonyms:	p-Acetoacetanisidide(6CI,7CI,8CI);Acetoacetic acid p-anisidide;N-(4-Methoxyphenyl)-3-oxobutanamide;N-(4-Methoxyphenyl)acetylacetamide;NSC 116392;NSC 16508;NSC 216130;p-Methoxyacetoacetanilide;
EINECS:	226-615-6
Density:	1.173 g/cm³
Melting Point:	115-118 °C
Boiling Point:	409.9 °C at 760 mmHg
Flash Point:	201.7 °C
Solubility:	Soluble in water
Appearance:	off-white crystalline flake powder
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	26-36/37/39
PSA:	55.40000
LogP:	1.68580

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Specification

This chemical is called Butanamide, N-(4-methoxyphenyl)-3-oxo-, and its CAS registry number is 5437-98-9. With the molecular formula of C₁₁H₁₃NO₃, its molecular weight is 207.23. In addition, this chemical should be sealed in the cool and dry place.

Other characteristics of the Butanamide, N-(4-methoxyphenyl)-3-oxo- can be summarised as followings: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.86; (4)ACD/LogD (pH 7.4): 0.86; (5)ACD/BCF (pH 5.5): 2.65; (6)ACD/BCF (pH 7.4): 2.64; (7)ACD/KOC (pH 5.5): 69.97; (8)ACD/KOC (pH 7.4): 69.62; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 56.49 cm³; (15)Molar Volume: 176.6 cm³; (16)Polarizability: 22.39×10^-24cm³; (17)Surface Tension: 42.9 dyne/cm; (18)Density: 1.173 g/cm³; (19)Flash Point: 201.7 °C; (20)Enthalpy of Vaporization: 66.21 kJ/mol; (21)Boiling Point: 409.9 °C at 760 mmHg; (22)Vapour Pressure: 6.28E-07 mmHg at 25°C.

Production method of this chemical: The Butanamide, N-(4-methoxyphenyl)-3-oxo- could be obtained by the reactants of acetoacetic acid ethyl ester and 4-methoxy-aniline. This reaction needs the reagents of xylene, pyridine.

Uses of this chemical: The Butanamide, N-(4-methoxyphenyl)-3-oxo- could react with benzo[1,2,5]oxadiazole 1-oxide, and obtain the 3-methyl-1,4-dioxy-quinoxaline-2-carboxylic acid (4-methoxy-phenyl)-amide. This reaction needs the reagent of molecular sieve 3A, and the solvent of methanol. The yield is 80 %. In addition, this reaction should be taken for 3 days at the ambient temperature.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating /harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(C)CC(=O)Nc1ccc(OC)cc1
2.InChI: InChI=1/C11H13NO3/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14)
3.InChIKey: SWAJJKROCOJICG-UHFFFAOYAT

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	1700mg/kg (1700mg/kg)		Farmaco, Edizione Scientifica. Vol. 19, Pg. 822, 1964. Link to PubMed