ChemicalBook--->CAS DataBase List--->90401-84-6

90401-84-6

90401-84-6 Structure

90401-84-6 Structure
IdentificationBack Directory
[Name]

6-CYANO-1-TETRALONE
[CAS]

90401-84-6
[Synonyms]

6-CYANO-1-TETRALONE
5,6,7,8-Tetrahydro-5-oxo-2-naphthonitrile
6-CYANO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-ONE
5-oxo-7,8-dihydro-6H-naphthalene-2-carbonitrile
5-Oxo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
[Molecular Formula]

C11H9NO
[MDL Number]

MFCD02179289
[MOL File]

90401-84-6.mol
[Molecular Weight]

171.2
Chemical PropertiesBack Directory
[Boiling point ]

343℃
[density ]

1.19
[Fp ]

161℃
[storage temp. ]

2-8°C
[Appearance]

Yellow to brown Solid
Safety DataBack Directory
[Symbol(GHS) ]

Flame (GHS02)
GHS02
[Signal word ]

Warning
[Hazard statements ]

H226
[Precautionary statements ]

P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
[HS Code ]

2926907090
Hazard InformationBack Directory
[Uses]

6-Cyano-1-tetralone is a reactant in the preparation of imidazolylmethylenetetrahydronaphthalene derivatives as aldosterone synthase inhibitors.
[Synthesis]

ZINC CYANIDE

557-21-1

Methanesulfonic acid, 1,1,1-trifluoro-, 5,6,7,8-tetrahydro-5-oxo-2-naphthalenyl ester

144464-64-2

6-CYANO-1-TETRALONE

90401-84-6

Step 2: Synthesis of 5-oxo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile A solution of 5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate (11.5 g, 39.0 mmol) prepared in the previous step was degassed with zinc cyanide (2.7 g, 23.5 mmol) in anhydrous dimethylformamide (100 mL) and reacted under nitrogen atmosphere. To the reaction mixture was added tetrakis(triphenylphosphine)palladium(0) (1.7 g, 1.5 mmol), which was again degassed and kept under nitrogen atmosphere. The reaction mixture was stirred at 135 °C overnight. Subsequently, tetrakis(triphenylphosphine)palladium (0) (171 mg) was added supplementally and stirring was continued for 4 hours. Upon completion of the reaction, the reaction mixture was filtered through Celite? and rinsed with ethyl acetate. The filtrate was washed with water, the organic layer was separated and dried over anhydrous sodium sulfate. The dried organic layer was filtered and concentrated in vacuum to give 8.1 g of crude product. The crude product was purified by silica gel column chromatography using a gradient elution of 5% to 15% ethyl acetate/hexane, resulting in 5-oxo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (2.8 g, 41% yield) with a mass spectrometry (ES) m/z 172 [M + H]+.

[References]

[1] Patent: US2008/45578, 2008, A1. Location in patent: Page/Page column 18
[2] Patent: US2008/45556, 2008, A1. Location in patent: Page/Page column 41-42
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