3-(4-CHLOROPHENYL)PYRAZOLE

The CAS register number of 3-(4-Chlorophenyl)-1H-pyrazole is 59843-58-2. It also can be called as 1H-Pyrazole,3-(4-chlorophenyl)- and the systematic name about this chemical is 5-(4-chlorophenyl)-1H-pyrazole. It belongs to the following product categories, such as Building Blocks, Halogenated Heterocycles, Heterocyclic Building Blocks, Pyrazoles, PyrazolesHeterocyclic Building Blocks and so on.

Physical properties about 3-(4-Chlorophenyl)-1H-pyrazole are: (1)ACD/LogP: 2.65; (2)ACD/LogD (pH 5.5): 2.64; (3)ACD/LogD (pH 7.4): 2.64; (4)ACD/BCF (pH 5.5): 60.25; (5)ACD/BCF (pH 7.4): 60.27; (6)ACD/KOC (pH 5.5): 654.19; (7)ACD/KOC (pH 7.4): 654.31; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 17.82Ų; (12)Index of Refraction: 1.615; (13)Molar Refractivity: 48.26 cm³; (14)Molar Volume: 138.2 cm³; (15)Polarizability: 19.13x10^-24cm³; (16)Surface Tension: 51.4 dyne/cm; (17)Enthalpy of Vaporization: 58.87 kJ/mol; (18)Vapour Pressure: 3.09E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-bromo-1-(4-chloro-phenyl)-3,3-bis-methylsulfanyl-propenone. This reaction  also can produced 3-(4-chloro-phenyl)-4,5-bis-methylsulfanyl-1H-pyrazole and 4-amino-3(5)-(p-chlorophenyl)-5(3)-methylthiopyrazole. This reaction will need reagent hydrazin hydrate and solvent ethanol. The reaction will need Heating. The yield is about 8%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and it also has risk of serious damage to the eyes. When you are using it, wear eye / face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc(c1ccnn1)cc2
(2)InChI: InChI=1/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)
(3)InChIKey: HLCXWJKNVWWWOF-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)
(5)Std. InChIKey: HLCXWJKNVWWWOF-UHFFFAOYSA-N