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3-Cyclopropyl-3-oxopropanenitrile
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Name

3-Cyclopropyl-3-oxopropanenitrile

 EINECS N/A
CAS No. 118431-88-2 Density 1.156g/cm3
PSA 40.86000 LogP 0.87918
Solubility N/A Melting Point N/A
Formula C6H7 N O Boiling Point 187.9°Cat760mmHg
Molecular Weight 109.128 Flash Point 67.4°C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 118431-88-2 (3-Cyclopropyl-3-oxopropanenitrile) Hazard Symbols N/A
Synonyms

3-Cyclopropyl-3-oxopropanenitrile;3-Cyclopropyl-3-oxopropionitrile; b-Cyclopropyl-b-oxopropionitrile

Article Data 31

3-Cyclopropyl-3-oxopropanenitrile Synthetic route

2868-37-3

methyl cyclopropylcarboxylate

75-05-8

acetonitrile

118431-88-2

3-cyclopropyl-3-oxo-propionitrile

Conditions
ConditionsYield
With sodium hydride In tetrahydrofuran at 70℃; for 16h;96%
With n-butyllithium In tetrahydrofuran; hexane at -60 - 20℃;46%
With sodium hydride In 1,4-dioxane
With potassium 2-methylbutan-2-olate In tetrahydrofuran; toluene at 0 - 20℃; for 78h;
4606-07-9

ethyl cyclopropylcarboxylate

75-05-8

acetonitrile

118431-88-2

3-cyclopropyl-3-oxo-propionitrile

Conditions
ConditionsYield
With sodium hydride In 1,4-dioxane; mineral oil at 20℃; for 16h;90%
With potassium tert-butylate; isopropyl alcohol In 2-methyltetrahydrofuran at 20℃; for 2h; Solvent; Time; Inert atmosphere;48%
With sodium hydride In tetrahydrofuran for 15h; Heating / reflux;

3-cyclopropyl-3-ketopropionitrile sodium salt

118431-88-2

3-cyclopropyl-3-oxo-propionitrile

Conditions
ConditionsYield
With hydrogenchloride In water; dimethyl sulfoxide; toluene at 30℃; pH=2.0; Product distribution / selectivity;81%
With hydrogenchloride In water at 0℃; pH=7.0; Product distribution / selectivity;74%
With hydrogenchloride In water; toluene at 30℃; pH=2; Product distribution / selectivity;66%
With hydrogenchloride; water In toluene pH=4;
415898-82-7

5-cyclopropylisoxazole

118431-88-2

3-cyclopropyl-3-oxo-propionitrile

Conditions
ConditionsYield
With tetrabutylammomium bromide In acetonitrile at 20℃; Electrochemical reaction;77%
66-71-7

1,10-Phenanthroline

4023-34-1

cyclopropanecarboxylic acid chloride

372-09-8

cyanoacetic acid

118431-88-2

3-cyclopropyl-3-oxo-propionitrile

Conditions
ConditionsYield
With n-butyllithium In tetrahydrofuran; water; ethyl acetate54%
With n-butyllithium In tetrahydrofuran; water; ethyl acetate54%
75-05-8

acetonitrile

118431-88-2

3-cyclopropyl-3-oxo-propionitrile

Conditions
ConditionsYield
Stage #1: acetonitrile With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 2h;
Stage #2: In tetrahydrofuran; hexane at -78℃; for 1h;
Stage #3: With hydrogenchloride In tetrahydrofuran; hexane; water pH=3;
4023-34-1

cyclopropanecarboxylic acid chloride

372-09-8

cyanoacetic acid

118431-88-2

3-cyclopropyl-3-oxo-propionitrile

Conditions
ConditionsYield
With hydrogenchloride; n-butyllithium In tetrahydrofuran; hexane
With hydrogenchloride; n-butyllithium In tetrahydrofuran; hexane
4023-34-1

cyclopropanecarboxylic acid chloride

372-09-8

cyanoacetic acid

A

2-cyano-3-cyclopropyl-1-[2-(methylsulphonyl) phenyl] propan-1,3-dione

B

118431-88-2

3-cyclopropyl-3-oxo-propionitrile

Conditions
ConditionsYield
With hydrogenchloride; n-butyllithium In tetrahydrofuran; hexane
372-09-8

cyanoacetic acid

1759-53-1

cyclopropanecarboxylic acid

118431-88-2

3-cyclopropyl-3-oxo-propionitrile

Conditions
ConditionsYield
Stage #1: cyanoacetic acid With isopropylmagnesium chloride In tetrahydrofuran; dichloromethane
Stage #2: cyclopropanecarboxylic acid With 1,1'-carbonyldiimidazole In tetrahydrofuran; dichloromethane at 20℃; for 60h;
Stage #3: With hydrogenchloride; water In tetrahydrofuran; dichloromethane at 0℃; for 1h;
4606-07-9

ethyl cyclopropylcarboxylate

118431-88-2

3-cyclopropyl-3-oxo-propionitrile

Conditions
ConditionsYield
With lithium diisopropyl amide In tetrahydrofuran; acetonitrile at 20℃; for 1h; Inert atmosphere;

3-Cyclopropyl-3-oxopropanenitrile Chemical Properties

Molecular Structure of 3-Cyclopropyl-3-oxopropanenitrile (CAS No.118431-88-2):

Molecular Formula: C6H7NO 
Molecular Weight: 109.1259
CAS No: 118431-88-2
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 2
Polar Surface Area: 40.86 Å2
Index of Refraction: 1.496
Molar Refractivity: 27.587 cm3
Molar Volume: 94.379 cm3
Surface Tension: 51.793 dyne/cm
Density: 1.156 g/cm3
Flash Point: 67.448 °C
Enthalpy of Vaporization: 42.413 kJ/mol
Boiling Point: 187.914 °C at 760 mmHg
Vapour Pressure: 0.615 mmHg at 25°C
InChI: InChI=1/C6H7NO/c7-4-3-6(8)5-1-2-5/h5H,1-3H2
InChIKey: SDARMQNRQJBGQE-UHFFFAOYAL
Std. InChI: InChI=1S/C6H7NO/c7-4-3-6(8)5-1-2-5/h5H,1-3H2
Std. InChIKey: SDARMQNRQJBGQE-UHFFFAOYSA-N

3-Cyclopropyl-3-oxopropanenitrile Specification

   3-Cyclopropyl-3-oxopropanenitrile (CAS No.118431-88-2), its synonyms are 3-Cyclopropyl-3-oxopropanenitrile ; Beta-Oxocyclopropanepropanenitrile ; Cyclopropanepropanenitrile, beta-oxo- .

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