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| CAS No.: | 93-68-5 |
|---|---|
| Name: | 2'-Methylacetoacetanilide |
| Molecular Structure: | |
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| Formula: | C11H13NO2 |
| Molecular Weight: | 191.23 |
| Synonyms: | o-Acetoacetotoluidide(6CI,7CI,8CI);2-(Acetoacetylamino)toluene;2-Methylacetoacetanilide;Acetoacetic acid 2-methylanilide;Acetoacetic acido-toluidide;N-(2-Methylphenyl)-3-oxobutanamide;N-(2-Methylphenyl)acetoacetamide;NSC 7655;o-Methylacetoacetanilide; |
| EINECS: | 202-267-0 |
| Density: | 1.132 g/cm3 |
| Melting Point: | 104-106 °C(lit.) |
| Boiling Point: | 360.6 °C at 760 mmHg |
| Flash Point: | 143.3 °C |
| Appearance: | White to off white powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 36 |
| PSA: | 46.17000 |
| LogP: | 1.98560 |
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Consensus Reports
Specification
The Butanamide,N-(2-methylphenyl)-3-oxo-, with the CAS registry number 93-68-5, is also known as Acetoacetic acid 2-methylanilide. It belongs to the product categories of Intermediates of Dyes and Pigments; Aromatic amine products. Its EINECS number is 202-267-0. This chemical's molecular formula is C11H13NO2 and molecular weight is 191.23. What's more, its systematic name is N-(2-methylphenyl)-3-oxobutanamide. It is harmful if swallowed. When using it, you need wear suitable protective clothing. It is used as an intermediate for the manufacture of organic pigments as well as for the manufacture of agrochemicals.
Physical properties of Butanamide,N-(2-methylphenyl)-3-oxo- are: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.31; (5)ACD/BCF (pH 5.5): 5.81; (6)ACD/BCF (pH 7.4): 5.78; (7)ACD/KOC (pH 5.5): 122.67; (8)ACD/KOC (pH 7.4): 121.92; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 37.38 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 54.64 cm3; (15)Molar Volume: 168.9 cm3; (16)Polarizability: 21.66×10-24cm3; (17)Surface Tension: 43.2 dyne/cm; (18)Density: 1.132 g/cm3; (19)Flash Point: 143.3 °C; (20)Enthalpy of Vaporization: 60.64 kJ/mol; (21)Boiling Point: 360.6 °C at 760 mmHg; (22)Vapour Pressure: 2.19E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by o-toluidine and ethyl acetoacetate. It can also be prepared by o-toluidine and acety ketene at the temperature of 10 - 15 °C. The reaction time is 2.5 hours. The yield is about 90.5-90.9%.
Uses of Butanamide,N-(2-methylphenyl)-3-oxo-: it can be used to produce 2-Methylquinoline-3-(o-methylcarboxanilide) at the temperature of 20 °C. It will need reagent KOH and solvent ethanol with the reaction time of 12 hours. The yield is about 91%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccccc1C)CC(=O)C
(2)Std. InChI: InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
(3)Std. InChIKey: TVZIWRMELPWPPR-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | skin | > 1gm/kg (1000mg/kg) | Kodak Company Reports. Vol. GN-229B, Pg. 1983, | |
| mouse | LD50 | oral | 1600mg/kg (1600mg/kg) | Kodak Company Reports. Vol. GN-229B, Pg. 1983, | |
| rat | LD50 | oral | 1600mg/kg (1600mg/kg) | Kodak Company Reports. Vol. GN-229B, Pg. 1983, |