4-BENZYL-2-PHENYL-2-OXAZOLINE-5-ONE

The 5(4H)-Oxazolone, 2-phenyl-4-(phenylmethyl)-, with the CAS registry number of 5874-61-3, is also known as 2-Phenyl-4-(phenylmethyl)-5(4H)-oxazolone. This chemical's molecular formula is C₁₆H₁₃NO₂ and molecular weight is 251.28. What's more, its systematic name is called 4-Benzyl-2-phenyl-1, 3-oxazol-5(4H)-one.

Physical properties about 5(4H)-Oxazolone, 2-phenyl-4-(phenylmethyl)- are: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.19; (4)ACD/LogD (pH 7.4): 3.19; (5)ACD/BCF (pH 5.5): 156.31; (6)ACD/BCF (pH 7.4): 156.48; (7)ACD/KOC (pH 5.5): 1293.95; (8)ACD/KOC (pH 7.4): 1295.41; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.66 Å²; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 73.93 cm³; (15)Molar Volume: 213.1 cm³; (16)Surface Tension: 45 dyne/cm; (17)Density: 1.17 g/cm³; (18)Flash Point: 165.4 °C; (19)Enthalpy of Vaporization: 62.29 kJ/mol; (20)Boiling Point: 375.4 °C at 760 mmHg; (21)Vapour Pressure: 7.79E-06 mmHg at 25 °C.

Preparation: this chemical is prepared by N-Benzoyl-L-phenylalanine by heating. The reaction needs reagent N-Cyclohexyl-N'-2-(N-methylmorpholinio)-ethylcarbodiimide p-toluenesulfonate and solvent CH₂Cl₂. The reaction time is 1 hour. The yield is about 88 %.

Uses: it is used to produce other chemicals. For example, it is used to produce Benzoyl-phenylacetyl-amine at ambient temperature. This reaction will need reagent O₂, catalyst 10 % Pd/C and solvent Dimethylsulfoxide. The yield is about 82 % Chromat.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1O\C(=N/C1Cc2ccccc2)c3ccccc3
(2) InChI: InChI=1/C16H13NO2/c18-16-14(11-12-7-3-1-4-8-12)17-15(19-16)13-9-5-2-6-10-13/h1-10,14H,11H2
(3) InChIKey: RWJSXVNLBHUVDP-UHFFFAOYAA