3-ACETAMIDOCOUMARIN

The Acetamide,N-(2-oxo-2H-1-benzopyran-3-yl)- with CAS registry number of 779-30-6 is also called 3-Acetamidocoumarin. The IUPAC name is N-(2-oxo-2H-chromen-3-yl)acetamide. In addition, the formula is C₁₁H₉NO₃ and the molecular weight is 339.55574.

Physical properties about this chemical are: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): 1.33; (5)ACD/BCF (pH 5.5): 6.09; (6)ACD/BCF (pH 7.4): 6.09; (7)ACD/KOC (pH 5.5): 126.79; (8)ACD/KOC (pH 7.4): 126.79; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 53.15 cm³; (15)Molar Volume: 154.4 cm³; (16)Polarizability: 21.07 ×10^-24cm³; (17)Surface Tension: 52.3 dyne/cm; (18)Density: 1.31 g/cm³; (19)Flash Point: 245.3 °C; (20)Enthalpy of Vaporization: 74.68 kJ/mol; (21)Boiling Point: 482 °C at 760 mmHg; (22)Vapour Pressure: 1.89E-09 mmHg at 25°C.

Preparation of Acetamide,N-(2-oxo-2H-1-benzopyran-3-yl)-: it can be prepared by 2-hydroxy-benzaldehyde and N-acetyl-glycine. This reaction will need reagent phenylisothiocyanate and solvent phenylisothiocyanate. The reaction time is 30 minutes with temperature of 160-170 °C. And the yield is about 20%.



Uses of Acetamide,N-(2-oxo-2H-1-benzopyran-3-yl)-: it can be used to get 3-amino-chromen-2-one. This reaction will need reagent conc. hydrochloric acid and solvent ethanol. The reaction time is 2 hours with temperature of 150-160 °C. And the yield is about 78%.



You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC\1=C\c2c(OC/1=O)cccc2)C
(2)InChI: InChI=1/C11H9NO3/c1-7(13)12-9-6-8-4-2-3-5-10(8)15-11(9)14/h2-6H,1H3,(H,12,13)
(3)InChIKey: XJYLCCJIDYSFMB-UHFFFAOYAY