1H-Pyrazole-4-carboxaldehyde,1-phenyl- (54605-72-0)

The 1-Phenyl-1H-pyrazole-4-carboxaldehyde, with CAS registry number 54605-72-0, belongs to the following product categories: (1)Azoles; (2)blocks. It has the systematic name of 1-phenyl-1H-pyrazole-4-carbaldehyde. And its IUPAC name is 1-phenylpyrazole-4-carbaldehyde.

Physical properties of 1-Phenyl-1H-pyrazole-4-carboxaldehyde: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 34.89 Å²; (7)Index of Refraction: 1.604; (8)Molar Refractivity: 51.39 cm³; (9)Molar Volume: 149.2 cm³; (10)Polarizability: 20.37×10^-24cm³; (11)Surface Tension: 46.7 dyne/cm; (12)Enthalpy of Vaporization: 55.37 kJ/mol; (13)Vapour Pressure: 0.00052 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-aminopyrimidine-5-carbaldehyde phenylhydrazone. This reaction will need reagent HCl and solvent methanol. The yield is about 83%.

Uses of 1-Phenyl-1H-pyrazole-4-carboxaldehyde: it can be used to produce 4-bromo-1-phenyl-1H-pyrazole. This reaction will need reagent Br₂ and solvent acetic acid. The reaction time is 30 min. The yield is about 46%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1cn(nc1)c2ccccc2
(2)InChI: InChI=1/C10H8N2O/c13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h1-8H
(3)InChIKey: PHVRLPFVPVKYOI-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C10H8N2O/c13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h1-8H
(5)Std. InChIKey: PHVRLPFVPVKYOI-UHFFFAOYSA-N