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Isoconazole

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Name

Isoconazole

EINECS 248-508-3
CAS No. 27523-40-6 Density 1.4 g/cm3
Solubility Melting Point
Formula C18H14Cl4N2O Boiling Point 555.1 °C at 760 mmHg
Molecular Weight 416.13 Flash Point 289.5 °C
Transport Information Appearance COA
Safety Risk Codes
Molecular Structure Molecular Structure of 27523-40-6 (Isoconazole) Hazard Symbols
Synonyms

Imidazole,1-[2,4-dichloro-b-[(2,6-dichlorobenzyl)oxy]phenethyl]-(8CI);1-[2-(2,4-Dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-1H-imidazole;1H-Imidazole,1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-;Travogyn;Fazol;

 

Isoconazole Specification

The Isoconazole, with the CAS registry number 27523-40-6, is also known as 1H-Imidazole,1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-. Its EINECS number is 220-395-5. This chemical's molecular formula is C18H14Cl4N2O and molecular weight is 416.13. What's more, its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole. Isoconazole is an azole antifungal drug. It has a similar effectiveness to clotrimazole.

Physical properties of Isoconazole are: (1)ACD/LogP: 5.93; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.77; (4)ACD/LogD (pH 7.4): 5.86; (5)ACD/BCF (pH 5.5): 1292.89; (6)ACD/BCF (pH 7.4): 16078.9; (7)ACD/KOC (pH 5.5): 2737.27; (8)ACD/KOC (pH 7.4): 34041.87; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 27.05 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 104.65 cm3; (15)Molar Volume: 296 cm3; (16)Surface Tension: 46.5 dyne/cm; (17)Density: 1.4 g/cm3; (18)Flash Point: 289.5 °C; (19)Enthalpy of Vaporization: 80.52 kJ/mol; (20)Boiling Point: 555.1 °C at 760 mmHg; (21)Vapour Pressure: 8.55E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
(2)InChI: InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2
(3)InChIKey: MPIPASJGOJYODL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 189mg/kg (189mg/kg)   Drug and Chemical Toxicology. Vol. 13, Pg. 195, 1990.

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