(3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydrofuran
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![(3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydrofuran structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/4cfcc069e256424e8d67fc29a0a9c92d.png "(3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydrofuran")
(3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydrofuran
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CAS No:
915095-94-2
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Formula:
C17H16ClIO2
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Chemical Name:
(3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydrofuran
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Synonyms:
Furan,3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-,(3S)-;(3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydrofuran;(S)-3-(4-(2-Chloro-5-iodobenzyl)phenoxy)tetrahydrofuran;(3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]oxolane
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CAS No:
(3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydrofuran Basic Attributes
414.67
414.67
619-599-0
Safety Information
|Warning|H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]|P273, P391, and P501|Aggregated GHS information provided by 3 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
(3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydrofuran Use and Manufacturing
Equipped with a thermometer, a reflux condenser, a 500 mL three-necked flask with a drying tube was added VI (50g, 116.5mmol), THF (350mL), stirring at room temperature was added NaBHA three-necked flask was charged with 4b (42.86 g, 100 mmol)And tetrahydrofuran (342 mL), After stirring, potassium borohydride (10.79 g, 200 mmol) was added, Cooling to 0 ~ 5 , Trifluoroacetic acid (11.40 g, 100 mmol) was added in portions, Add slowly after the rise to room temperature for 30 minutes, Reheat the reaction overnight.The reaction was quenched by cooling to room temperature and 0.5 mol / L dilute hydrochloric acid (214 mL)The aqueous phase was extracted with ethyl acetate (214 mL) and extracted twice. The organic phase was washed with saturated brine (214 mL) twice, Sodium sulfate, After concentration, the compound 5b (35.25 g, 85percent) was recrystallized from ethanol.The reaction solvent tetrahydrofuran in Example 6 can be replaced by methylene chloride, 1, 2_dichloroethane, toluene or 2-methyltetrahydrofuran.Synthesis of the iodide V.1To a solution of ketone VII.1 (217, 4kg) and aluminium chloride (AICITo a solution of ketone VII.1 (217.4 kg) and aluminium chloride (AlClTo a solution of ketone VII.1 (217.4 kg) and aluminium chloride (AlClIn 135 ml of a mixed solvent of acetonitrile / dichloromethane (volume ratio of 2:1), (5) _5_iodo_2_chloro_4' - (fourHydrogen-3-furanyloxybenzophenone (Va-2) (14.0 g, 0.033 mol), cooled to 5-10 ° C, added triethylsilane (13.0 ml, 0.082 mol), then added trifluoro Boron ether (6.2 ml, 0.049 mol) was added, and after the completion of the dropwise addition, the ice bath was removed, and the mixture was allowed to react to room temperature overnight. The reaction was monitored by TLC. The reaction mixture was taken to dryness with saturated sodium bicarbonate, and ethyl acetate was evaporated. The organic phase was washed twice with saturated sodium chloride and dried over anhydrous sodium sulfate. Filter with suction and spin dry to give an oil. After column chromatography, 10.3 g (76.2percent) of an oil was obtained.
Computed Properties
Molecular Weight:414.7
XLogP3:5.1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:413.98836
Monoisotopic Mass:413.98836
Topological Polar Surface Area:18.5
Heavy Atom Count:21
Complexity:320
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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(3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydrofuran
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