1H-Imidazole,1-[2-(2,4-dichlorophenyl)-2-[[4-(phenylthio)phenyl]methoxy]ethyl]- (72479-26-6)

The Fenticonazole, with the CAS registry number 72479-26-6, has the systematic name of 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole. It is also called Lomexin. And the molecular formula of the chemical is C₂₄H₂₀Cl₂N₂OS.

The characteristics of Fenticonazole are as followings: (1)ACD/LogP: 6.96; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.76; (4)ACD/LogD (pH 7.4): 6.88; (5)ACD/BCF (pH 5.5): 7254.66; (6)ACD/BCF (pH 7.4): 96065.26; (7)ACD/KOC (pH 5.5): 9206.03; (8)ACD/KOC (pH 7.4): 121904.98; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 52.35 Å²; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 128.37 cm³; (15)Molar Volume: 359.7 cm³; (16)Polarizability: 50.89×10^-24 cm³; (17)Surface Tension: 47 dyne/cm; (18)Density: 1.26 g/cm³; (19)Flash Point: 339.2 °C; (20)Enthalpy of Vaporization: 90.7 kJ/mol; (21)Boiling Point: 637.2 °C at 760 mmHg; (22)Vapour Pressure: 1.93E-15 mmHg at 25°C.

Uses of Fenticonazole: It can be used to produce α-(2,4-dichlorophenyl)-β,N-imidazolylethyl 4-benzenesulfinylbenzyl ether. This reaction will need reagent 4.6% H₂O₂, and the menstruum acetic acid. The reaction time is 72 hours with temperature of 20-25°C, and the yield is about 41%.    

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(c(Cl)c1)C(OCc3ccc(Sc2ccccc2)cc3)Cn4ccnc4
(2)InChI: InChI=1/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2
(3)InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYAE