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Fenticonazole

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Name

Fenticonazole

EINECS 277-302-6
CAS No. 72479-26-6 Density 1.26 g/cm3
PSA 52.35000 LogP 7.29920
Solubility N/A Melting Point N/A
Formula C24H20Cl2N2OS Boiling Point 637.2 °C at 760 mmHg
Molecular Weight 455.408 Flash Point 339.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 72479-26-6 (1-[2-(2,4-Dichlorophenyl)-2-[[4-(phenylthio)phenyl]methoxy]ethyl]-1H-imidazole) Hazard Symbols N/A
Synonyms

Fenticonazole;Lomexin;1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole;1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole;1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((4-(phenylthio)phenyl)methoxy)ethyl)-;1-[2,4-Dichloro-b-[[p-(phenylthio)benzyl]oxy]phenethyl]imidazole;2,4-Dichloro-4'-phenylthio-(N-imidazolylmethyl)dibenzyl Ether;Falvin;

Article Data 2

Fenticonazole Specification

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: 50.89×10-24cm3; (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

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