2-(Ethoxymethylene)propanedinitrile
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2-(Ethoxymethylene)propanedinitrile
structure -
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CAS No:
123-06-8
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Formula:
C6H6N2O
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Chemical Name:
2-(Ethoxymethylene)propanedinitrile
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Synonyms:
Propanedinitrile,2-(ethoxymethylene)-;Malononitrile,(ethoxymethylene)-;Propanedinitrile,(ethoxymethylene)-;2-(Ethoxymethylene)propanedinitrile;(Ethoxymethylene)malononitrile;2-Cyano-3-ethoxyacrylonitrile;(β-Ethoxymethylene)malononitrile;(Ethoxymethylene)malonodinitrile;α-Cyano-β-ethoxyacrylonitrile;1,1-Dicyano-2-ethoxyethene;1-Ethoxy-2,2-dicyanoethene;2-Ethoxy-1,1-ethenedicarbonitrile;1-Ethoxy-2,2-dicyanoethylene;(Ethoxymethylene)propanedinitrile;NSC 27792;(Ethoxymethylidene)malononitrile;1-Ethoxymethylenemalonitrile;Ethoxymethylenemalonitrile;2-(Ethoxymethylene)malononitrile;2-(Ethoxymethylidene)propanedinitrile;1220632-37-0
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CAS No:
2-(Ethoxymethylene)propanedinitrile Basic Attributes
122.12
122.12
1634241
204-597-0
91PS2PWB1Q
27792
DTXSID3059551
29269090
Characteristics
56.8
0.5
Clear colorless to yellow Liquid
1.2236 (rough estimate)
66 °C
156-157 °C @ Press: 15 Torr
155 °C
1.4738 (estimate)
insoluble
Store in a tightly closed container. Store in a cool, dry area away from incompatible substances.
0.00146mmHg at 25°C
Safety Information
III
6.1
3439
3
22-42/43-23/24/25-43-20/21/22-R42/43-R23/24/25-R22
22-36/37-45-36/37/39-26-36-24/25-S45-S36/37/39-S26-S22
OO3850000
Xn,T,Xi
Stable under normal temperatures and pressures.
P261-P280-P342 + P311
H302-H317-H334
|Danger|H301 (20.75%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P272, P280, P285, P301+P310, P301+P312, P302+P352, P304+P341, P312, P321, P322, P330, P333+P313, P342+P311, P361, P363, P405, and P501|Aggregated GHS information provided by 53 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-(Ethoxymethylene)propanedinitrile Use and Manufacturing
A Vmixture of triethyl orthoformate (67.3 gm, 0.454 moles) and malononitrile (20.0 gm, 0.302 moles) in acetic anhydride (77.2 gm, 0.75 moles) was refluxed for 4-5 hours at 110-140°C. The reaction was monitored by GC. V Reaction mixture was cooled to roomtemperature. Concentrated the reaction mixture at 70°C at reduced pressure to yield crude solid product, 2-(ethoxymethylene)malononitrile. The crude product was further purified either by vacuum distillation to yield pure product, 2-(ethoxymethylene)rnaiononitrile.Preparation of 5-(5-(benzyisulfanyl)-1-methyi-1H-pyrazol-4-yl)-2-methyi-2H-tetrazoleStep 1: 2-(ethoxymethyiene)malononitrile• A mixture of triethyl orthoformate (67.3 gm, 0.454 moles) and malononitrile (20.0gm, 0.302 moles) in acetic anhydride (77.2 gm, 0.75 moles) was refluxed for 4-5 hours at110-140°C. The reaction was monitored by GC. Reaction mixture was cooled to roomtemperature. Concentrated the reaction mixture at 70°C at reduced pressure to yield crudesolid product, 2-(ethoxymethylene)malononitriie. The crude product was further purifiedeither by vacuum distillation to yield pure product, 2-(ethoxymethylene)malononitrile.Drywt : 36.0gmYield • : 1.80 w/w(98percent)HPLC purity : 99percentStep 1 : 2-(ethoxymethylene)malononitrile A mixture of triethyl orthoformate (67.3 gm, 0.454 moles) and malononitrile (20.0 gm, 0.302 moles) in acetic anhydride (77.2 gm, 0.75 moles) was refluxed for 4-5 hours at 1 10-140°C. The reaction was monitored by GC. Reaction mixture was cooled to room temperature. Concentrated the reaction mixture at 70°C at reduced pressure to yield crude solid product, 2- (ethoxymethylene)malononitrile. The crude product was further purified either by vacuum distillation to yield pure product, 2-(ethoxymethylene)malononitrile. Dry wt : 36.0 gm Yield : 1.80 w/w (98percent) HPLC purity : 99percent MP : 65-67 °CA mixture of triethyl orthoformate (67.3 gm, 0.454 moles) and malononitrile (20.0 gm, 0.302 moles) in acetic anhydride (77.2 gm, 0.75 moles) was refluxed for 4-5 hours at 110-140° C. The c b eye 9.9g (0.15 µM), the original carboxylic acid triethyl ester 33.3g (0.23 µM) and acetic anhydride 38.4g (0.38 µM) added to the 250 ml flask in a single port. Reflux reaction 6h after, cooling, adding activated carbon to a postheating reflux 30min, heat filter, for washing the filter cake after the ethanol, the filtrate is placed into refrigerator over night, filtering, washing the yellow solid 15.4g, yield 84.3percent. The resulting spectrogram consistent with literature reports.General procedure for Preparation of Compound A:; A solution of mixture of triethyl orthoformate (11.2 g, 75 mmol) and malononitrile (5.0 g, 75 mmol) in acetic anhydride (15 rnL) was heated to 9O
Chemical intermediate.
Propanedinitrile, 2-(ethoxymethylene)-: ACTIVE
Computed Properties
Molecular Weight:122.12
XLogP3:0.5
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:122.048012819
Monoisotopic Mass:122.048012819
Topological Polar Surface Area:56.8
Heavy Atom Count:9
Complexity:182
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-(Ethoxymethylene)propanedinitrile
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