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4'-Methoxyacetoacetanilide

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Name

4'-Methoxyacetoacetanilide

EINECS 226-615-6
CAS No. 5437-98-9 Density 1.173 g/cm3
PSA 55.40000 LogP 1.68580
Solubility Soluble in water Melting Point 115-118 °C
Formula C11H13NO3 Boiling Point 409.9 °C at 760 mmHg
Molecular Weight 207.229 Flash Point 201.7 °C
Transport Information N/A Appearance off-white crystalline flake powder
Safety 26-36/37/39 Risk Codes 22
Molecular Structure Molecular Structure of 5437-98-9 (4'-Methoxyacetoacetanilide) Hazard Symbols HarmfulXn
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;

Article Data 53

4'-Methoxyacetoacetanilide 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

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