ChemicalBook--->CAS DataBase List--->67085-11-4

67085-11-4

67085-11-4 Structure

67085-11-4 Structure
IdentificationBack Directory
[Name]

1-[4-(4-Chlorophenyl)-2-hydroxylbutyl]imidazole
[CAS]

67085-11-4
[Synonyms]

Butoconazole Impurity 2
Butoconazole Nitrate INT II
Butoconazole 2-Hydroxy Impurity
1-[4-(4-Chlorophenyl)-2-hydroxylbutyl]
4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-ol
1-[4-(4-CHLOROPHENYL)-2-HYDROXYLBUTYL]IMIDAZOLE
4-(4-Chlorophenyl)-1-(1H-iMidazol-1-yl)butan-2-ol
1-[4-(4-chlorophenyl)-2-hydroxy-n-butyl]-imidazole
α-[2-(4-Chlorophenyl)ethyl]-1H-imidazole-1-ethanol
1-[4-(4-Chlorophenyl)-2-hydroxyl-n-butyl]imidazole
1H-Imidazole-1-ethanol, α-[2-(4-chlorophenyl)ethyl]-
1-[4-(4-Chlorophenyl)-2-hydroxyl-butyl]-1H-imidazole
1H-IMIDAZOLE-1-ETHANOL,α-[2-(4-CHLOROPHENYL)ETHYL]-(9CI)
[Molecular Formula]

C13H15ClN2O
[MDL Number]

MFCD09751154
[MOL File]

67085-11-4.mol
[Molecular Weight]

250.72
Chemical PropertiesBack Directory
[Melting point ]

106-109 °C(Solv: ethyl acetate (141-78-6))
[Boiling point ]

472.2±40.0 °C(Predicted)
[density ]

1.21±0.1 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

Chloroform (Slightly), DMSO, Methanol (Slightly)
[form ]

Solid
[pka]

13.69±0.20(Predicted)
[color ]

White to Off-White
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H332-H302-H312
[Precautionary statements ]

P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501
[REACH Registrations]

Active
Hazard InformationBack Directory
[Uses]

α-[2-(4-Chlorophenyl)ethyl]-1H-imidazole-1-ethanol is used as a reactant in the preparation of imidazol phenylbutane derivatives as heme oxygenase inhibitors. α-[2-(4-Chlorophenyl)ethyl]-1H-imidazole-1-ethanol is also an impurity of Butoconazole (B690273), which is an antifungal.
[Synthesis]

Imidazole

288-32-4

1-Chloro-4-(4-chlorophenyl)-2-butanol

59363-13-2

1-[4-(4-Chlorophenyl)-2-hydroxylbutyl]imidazole

67085-11-4

(2) In a dry DMF solvent, sodium hydride (in the form of mineral oil dispersion) at a concentration of 20% was added and 20 mL of a DMF solution of imidazole was added dropwise at a rate of 2 mL/s under ice bath cooling conditions. Subsequently, the reaction mixture was stirred at 60 °C for 60 min. After the ice bath was cooled, Intermediate 1 (weight ratio of imidazole, sodium hydride to Intermediate 1 was 7:7:5) was slowly added via the salt bath method. The reaction mixture was continued to be stirred at 60°C for 120 minutes. After completion of the reaction, the reaction was again cooled in an ice bath and a 25% n-hexane solution was added to the reaction mixture and stirred at a rate of 3 rev/s for 15 min. Subsequently, ice (350% by weight of the reaction mixture) was added and stirring was continued at a rate of 3 rev/s until the precipitation was complete. The precipitate was collected by filtration and the filter cake was washed once with water and then dried by centrifugation at 2830 r/min for 60 minutes. The resulting product was treated with 2.5 times its weight of ethyl acetate and 0.05 times its weight of activated charcoal, left to stand at 5 °C for 13 h, followed by recrystallization at 50 °C. The yield of Intermediate 2 was 71.5% by HPLC analysis, wherein the purity of the target product 1-[4-(4-chlorophenyl)-2-hydroxy-n-butyl]imidazole was 99.31%.

[References]

[1] Patent: CN105218455, 2016, A. Location in patent: Paragraph 0055
[2] Patent: CN105175341, 2017, B. Location in patent: Paragraph 0048-0052
[3] Patent: CN105175338, 2018, B. Location in patent: Paragraph 0069-0071
[4] Patent: CN107501190, 2017, A. Location in patent: Paragraph 0033; 0036; 0043; 0046
[5] Patent: WO2005/70897, 2005, A1. Location in patent: Page/Page column 7
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