3-(DICYANOMETHYLIDENE)INDAN-1-ONE
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3-(DICYANOMETHYLIDENE)INDAN-1-ONE
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CAS No:
1080-74-6
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Formula:
C12H6N2O
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Chemical Name:
3-(DICYANOMETHYLIDENE)INDAN-1-ONE
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Synonyms:
Dicyanomethyleneindianone;3-Dicycanovinylindan-1-one;3-(Dicyanomethylene)-1-indanone;3-(Dicyanomethylene)indan-1-one;3-(Dicyanomethylene)indian-1-one;3-(Dicyanomethlidene)indan-1-one;3-(DICYANOMETHYLIDENE)INDAN-1-ONE;3-(DICYANOMETHYLIDENE)INDIAN-1-ONE;(1-Oxoindan-3-ylidene)malononitrile;2-(3-Oxoindan-1-ylidene)malononitrile
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CAS No:
Characteristics
64.6
1.1
1.351±0.06 g/cm3(Predicted)
228 °C
398.6±42.0 °C(Predicted)
194.8ºC
1.641
1.46E-06mmHg at 25°C
Safety Information
III
6.1
2811
P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, P501
H301
|Danger|H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
3-(DICYANOMETHYLIDENE)INDAN-1-ONE Use and Manufacturing
Anhydrous sodium acetate (1.6 g, 19.5 mmol) was added at rt to the stirred mixture of indane-1, 3-dione (2.19 g, 14.98 mmol), malononitrile (1.98 g, 30 mmol) in 25 ml of absolute ethanol. An immediate red coloration occurred and the suspended solid slowly dissolved. After 40 min the mixture was diluted with water (50 ml) and acidified to pH 1-2 by addition of conc.hydrochloric acid. The suspension was additionally stirred for 10 min; the resulting solid material was then filtered off and washed thoroughly with water. The crude product was recrystallized twice from acetic acid to give the target product (~ 90percent), m.p. 230-231oC (223-229oC Lit.25).1, 3-indandione (2.20 g, 15.05 mmol) and , malononitrile (1.98 g, 29.97 mmol) wereadded in ethanol (25 ml). The mixture was stirred for 10 min. Then, sodium acetate(1.60 g, 19.5 mmol) was added. The mixture was additionally stirred for 1h at r.t. Afterstirring, the water (50 ml) was added to the reaction mixture, and stirred further 10 min.The appeared solid was collected by filtration. The collected solid was purified by recrystaluization from acetic acid gave 8 in 77 percent yield (2.25 g) 1H (400 MHz, acetone-d6):8.61 (dd, 1H, J = 8.60 Hz/ 0.55 Hz), 8.09-8.04 (m, 1H), 8.00-7.97 (m, 2H), 3.91 (s, 2H).
Computed Properties
Molecular Weight:194.19
XLogP3:1.1
Hydrogen Bond Acceptor Count:3
Exact Mass:194.048012819
Monoisotopic Mass:194.048012819
Topological Polar Surface Area:64.6
Heavy Atom Count:15
Complexity:411
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-(DICYANOMETHYLIDENE)INDAN-1-ONE
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