1-(4-FLUOROPHENYL)IMIDAZOLE

The 1H-Imidazole,1-(4-fluorophenyl)-, with CAS registry number 21441-24-7, belongs to the following product category: Imidazol & Benzimidazole. It has the systematic name of 1-(4-fluorophenyl)-1H-imidazole. And the chemical formula of this chemical is C₉H₇FN₂.

Physical properties of 1H-Imidazole,1-(4-fluorophenyl)-: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 7.45; (6)ACD/BCF (pH 7.4): 20.16; (7)ACD/KOC (pH 5.5): 109.7; (8)ACD/KOC (pH 7.4): 296.92; (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: 1.574; (14)Molar Refractivity: 45.8 cm³; (15)Molar Volume: 138.7 cm³; (16)Polarizability: 18.15×10^-24cm³; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 117.2 °C; (20)Enthalpy of Vaporization: 48.79 kJ/mol; (21)Boiling Point: 270.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0115 mmHg at 25°C.

Preparation: this chemical can be prepared by 1H-imidazole and (4-fluoro-phenyl)-dihydroxy-borane. This reaction will need reagents [Cu(OH)^.TMEDA]₂Cl₂, O₂, Bu₄NCl and solvent H₂O. The reaction temperature is 20 ℃. The yield is about 26%.

When you are using this chemical, please be cautious about it as the following:
The 1H-Imidazole,1-(4-fluorophenyl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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: Fc1ccc(cc1)n2ccnc2
(2)InChI: InChI=1/C9H7FN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H
(3)InChIKey: KKKSMWMXKUAZHK-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C9H7FN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H
(5)Std. InChIKey: KKKSMWMXKUAZHK-UHFFFAOYSA-N