5-Phenyl-1h-pyrazole-3-carbaldehyde

The 5-Phenyl-1h-pyrazole-3-carbaldehyde, with CAS registry number 57204-65-6, has the systematic name of 3-phenyl-1H-pyrazole-5-carbaldehyde. Besides this, it is also called 5-phenyl-1(2)H-pyrazole-3-carbaldehyde. And the chemical formula of this chemical is C₁₀H₈N₂O.

Physical properties of 5-Phenyl-1h-pyrazole-3-carbaldehyde: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.18; (6)ACD/BCF (pH 7.4): 13.18; (7)ACD/KOC (pH 5.5): 220.46; (8)ACD/KOC (pH 7.4): 220.35; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.89 Å²; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 50.12 cm³; (15)Molar Volume: 137.9 cm³; (16)Polarizability: 19.86×10^-24cm³; (17)Surface Tension: 57.2 dyne/cm; (18)Density: 1.248 g/cm³; (19)Flash Point: 209.6 °C; (20)Enthalpy of Vaporization: 67.43 kJ/mol; (21)Boiling Point: 420.4 °C at 760 mmHg; (22)Vapour Pressure: 2.82E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by (5-phenyl-1(2)H-pyrazol-3-yl)-methanol. This reaction will need reagent MnO₂ and solvent acetone. The reaction time is 1.5 hour(s). The yield is about 90%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1cc(nn1)c2ccccc2
(2)InChI: InChI=1/C10H8N2O/c13-7-9-6-10(12-11-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)
(3)InChIKey: AWABRMSZZMDOEI-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C10H8N2O/c13-7-9-6-10(12-11-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)
(5)Std. InChIKey: AWABRMSZZMDOEI-UHFFFAOYSA-N