4-Chloro-1-phenylpyrazole (6831-92-1)

The 4-Chloro-1-phenylpyrazole, with the cas registry number of 6831-92-1, is also known as 4-Chloro-1-phenyl-1H-pyrazole and Pyrazole, 4-chloro-1-phenyl-. Its molecular formula is C₉H₇ClN₂ and formula weight is 178.62. What's more, its systematic name is called 4-Chloro-1-phenyl-1H-pyrazole.

Physical properties about this chemical are: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.71; (4)ACD/LogD (pH 7.4): 2.71; (5)ACD/BCF (pH 5.5): 67.62; (6)ACD/BCF (pH 7.4): 67.62; (7)ACD/KOC (pH 5.5): 710.52; (8)ACD/KOC (pH 7.4): 710.52; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.82 Å²; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 50.53 cm³; (15)Molar Volume: 145.1 cm³; (16)Surface Tension: 44.5 dyne/cm; (17)Density: 1.23 g/cm³; (18)Flash Point: 119.7 °C; (19)Enthalpy of Vaporization: 49.21 kJ/mol; (20)Boiling Point: 274.4 °C at 760 mmHg; (21)Vapour Pressure: 0.00909 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cn(nc1)c2ccccc2;
(2)InChI: InChI=1/C9H7ClN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H;
(3)InChIKey: OAWHISBYSDFHHU-UHFFFAOYAF;
(4)Std. InChI: InChI=1S/C9H7ClN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H;
(5)Std. InChIKey: OAWHISBYSDFHHU-UHFFFAOYSA-N.