Ketoconazole

About This Item

Molecular Formula	C₂₆H₂₈Cl₂N₄O₄
CAS Number	65277-42-1

FC-0421542

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Properties

Chemical Identifiers

IUPAC Name	1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILES	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
InChI Key	XMAYWYJOQHXEEK-OZXSUGGESA-N
InChI	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1

Physical Properties

Boiling Point	753.4±60.0 °C at 760 mmHg
Melting Point	146
Flash Point	409.4±32.9 °C
Density	1.4±0.1 g/cm3

Safety Information

Hazard Class

Danger

Flash Point

409.4±32.9 °C

Please refer to the Safety Data Sheet (SDS) for complete handling, storage, and disposal instructions. Follow all applicable regulations when working with this chemical reagent.