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Name |
4-(3-Cyano-2-methylpropionyl)acetamilide |
EINECS | N/A |
CAS No. | 42075-21-8 | Density | 1.166 g/cm3 |
PSA | 73.45000 | LogP | 3.02698 |
Solubility | N/A | Melting Point |
N/A |
Formula | C13H14N2O2 | Boiling Point | 509.7 °C at 760 mmHg |
Molecular Weight | 230.2625 | Flash Point | 262.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4'-(3-cyano-2-methylpropionyl) acetanilide;N-(4-(3-cyano-2-methyl-1-oxopropyl)phenyl)acetamide; |
Article Data | 1 |
The CAS registry number of 4-(3-Cyano-2-methylpropionyl)acetamilide is 42075-21-8. It belongs to the product category of Benzenes. This chemical's molecular formula is C13H14N2O2 and molecular weight is 230.2625. What's more, its systematic name is called N-[4-(3-Cyano-2-methyl-propanoyl)phenyl]acetamide.
Physical properties about 4-(3-Cyano-2-methylpropionyl)acetamilide are: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 1.15; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 69.96 Å2; (9)Index of Refraction: 1.565; (10)Molar Refractivity: 64.32 cm3; (11)Molar Volume: 197.3 cm3; (12)Surface Tension: 48.6 dyne/cm; (13)Density: 1.166 g/cm3; (14)Flash Point: 262.1 °C; (15)Enthalpy of Vaporization: 78.03 kJ/mol; (16)Boiling Point: 509.7 °C at 760 mmHg; (17)Vapour Pressure: 1.65E-10 mmHg at 25 °C.
Preparation of 4-(3-Cyano-2-methylpropionyl)acetamilide: this chemical can be prepared by N-[4-(1,3-Dicyano-2-methyl-1-morpholin-4-yl-propyl)-phenyl]-acetamide. This reaction needs reagent AcOH at temperature of 100 °C. The reaction time is 2 hours. The yield is 89.9 %.
Uses of 4-(3-Cyano-2-methylpropionyl)acetamilide: it is used to produce other chemicals. For example, it is used to produce 3-(4-Aminobenzoyl)butanoic acid hydrochloride. The reaction occurs with reagent HCl and other condition of heating for 2 hours. The yield is 68.8 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C)Nc1ccc(cc1)C(=O)C(C)CC#N
(2) InChI: InChI=1/C13H14N2O2/c1-9(7-8-14)13(17)11-3-5-12(6-4-11)15-10(2)16/h3-6,9H,7H2,1-2H3,(H,15,16)
(3) InChIKey: CTVBMXSZFOXLEH-UHFFFAOYAQ