3-(2-BROMO-PHENYL)-1H-PYRAZOLE

The 1H-Pyrazole,3-(2-bromophenyl)-, with the CAS registry number 114382-20-6, is also known as 3-(2-Bromophenyl). This chemical's molecular formula is C₉H₇BrN₂ and molecular weight is 223.07. What's more, its systematic name is 5-(2-bromophenyl)-1H-pyrazole. When you are using this chemical, please be cautious about it. It may cause inflammation to the skin or other mucous membranes.

Physical properties of 1H-Pyrazole,3-(2-bromophenyl)- are: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 2.64; (5)ACD/BCF (pH 5.5): 60.16; (6)ACD/BCF (pH 7.4): 60.17; (7)ACD/KOC (pH 5.5): 653.49; (8)ACD/KOC (pH 7.4): 653.55; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.82 Å²; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 51.05 cm³; (15)Molar Volume: 142.4 cm³; (16)Polarizability: 20.24 10-24cm³; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.565 g/cm³; (19)Flash Point: 178.5 °C; (20)Enthalpy of Vaporization: 59.43 kJ/mol; (21)Boiling Point: 371.6 °C at 760 mmHg; (22)Vapour Pressure: 2.19E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 5-(2-bromo-phenyl)-1-(tetrahydro-pyran-2-yl)-1H-pyrazole at the temperature of 20°C. This reaction will need reagents HCl; ethanol with the reaction time of 1 hour. The yield is about 59%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=C(NC3=CC=CC=C32)C4=CC=CC=C4
(2)InChI: InChI=1S/C20H15N/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)21-20(19)16-11-5-2-6-12-16/h1-14,21H
(3)InChIKey: GYGKJNGSQQORRG-UHFFFAOYSA-N