3-Phenyl-5-pyrazolone

The 3-Phenyl-5-pyrazolone, with CAS registry number 4860-93-9, has the systematic name of 5-phenyl-1,2-dihydro-3H-pyrazol-3-one. Besides this, it is also called 1H-pyrazol-3-ol, 5-phenyl-. And the chemical formula of this chemical is C₉H₈N₂O. What's more, its EINECS is 225-463-8.

Physical properties of 3-Phenyl-5-pyrazolone: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 14; (6)ACD/BCF (pH 7.4): 13.01; (7)ACD/KOC (pH 5.5): 230.03; (8)ACD/KOC (pH 7.4): 213.88; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.55 Å²; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 44.7 cm³; (15)Molar Volume: 132.7 cm³; (16)Polarizability: 17.72×10^-24cm³; (17)Surface Tension: 42.9 dyne/cm; (18)Density: 1.206 g/cm³; (19)Flash Point: 218.2 °C; (20)Enthalpy of Vaporization: 72.06 kJ/mol; (21)Boiling Point: 437.2 °C at 760 mmHg; (22)Vapour Pressure: 2.96E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-oxo-3-phenyl-propionic acid ethyl ester. This reaction will need reagents NH₂NH₂^.H₂O, CH₃COOH and solvent methanol. The reaction time is 1 hour(s) with reaction temperature of 100 ℃. The yield is about 75%.

Uses of 3-Phenyl-5-pyrazolone: it can be used to produce 4-diazo-3-phenylpyrazolin-5-one. This reaction will need reagents triethylamine, tosyl azide and solvent dimethylformamide. The reaction time is 0.25 hour(s). The yield is about 61%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2\C=C(\c1ccccc1)NN2
(2)InChI: InChI=1/C9H8N2O/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11,12)
(3)InChIKey: YLHCQNBWOZXHIR-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H8N2O/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11,12)
(5)Std. InChIKey: YLHCQNBWOZXHIR-UHFFFAOYSA-N