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Basic Information
CAS No.: 42075-21-8
Name: 4-(3-Cyano-2-methylpropionyl)acetamilide
Article Data: 1
Molecular Structure:
Molecular Structure of 42075-21-8 (4-(3-Cyano-2-methylpropionyl)acetamilide)
Formula: C13H14N2O2
Molecular Weight: 230.2625
Synonyms: 4'-(3-cyano-2-methylpropionyl) acetanilide;N-(4-(3-cyano-2-methyl-1-oxopropyl)phenyl)acetamide;
Density: 1.166 g/cm3
Boiling Point: 509.7 °C at 760 mmHg
Flash Point: 262.1 °C
PSA: 73.45000
LogP: 3.02698
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Specification

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 %.

4-(3-Cyano-2-methylpropionyl)acetamilide can be prepared by N-[4-(1,3-Dicyano-2-methyl-1-morpholin-4-yl-propyl)-phenyl]-acetamide.

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 %.

4-(3-Cyano-2-methylpropionyl)acetamilide is used to produce 3-(4-Aminobenzoyl)butanoic acid hydrochloride.

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