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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 | Hazard Symbols | N/A | |
Synonyms |
3-Cyclopropyl-3-oxopropanenitrile;3-Cyclopropyl-3-oxopropionitrile; b-Cyclopropyl-b-oxopropionitrile |
Article Data | 31 |
methyl cyclopropylcarboxylate
acetonitrile
3-cyclopropyl-3-oxo-propionitrile
Conditions | Yield |
---|---|
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; |
ethyl cyclopropylcarboxylate
acetonitrile
3-cyclopropyl-3-oxo-propionitrile
Conditions | Yield |
---|---|
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-oxo-propionitrile
Conditions | Yield |
---|---|
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; |
5-cyclopropylisoxazole
3-cyclopropyl-3-oxo-propionitrile
Conditions | Yield |
---|---|
With tetrabutylammomium bromide In acetonitrile at 20℃; Electrochemical reaction; | 77% |
1,10-Phenanthroline
cyclopropanecarboxylic acid chloride
cyanoacetic acid
3-cyclopropyl-3-oxo-propionitrile
Conditions | Yield |
---|---|
With n-butyllithium In tetrahydrofuran; water; ethyl acetate | 54% |
With n-butyllithium In tetrahydrofuran; water; ethyl acetate | 54% |
acetonitrile
3-cyclopropyl-3-oxo-propionitrile
Conditions | Yield |
---|---|
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; |
cyclopropanecarboxylic acid chloride
cyanoacetic acid
3-cyclopropyl-3-oxo-propionitrile
Conditions | Yield |
---|---|
With hydrogenchloride; n-butyllithium In tetrahydrofuran; hexane | |
With hydrogenchloride; n-butyllithium In tetrahydrofuran; hexane |
cyclopropanecarboxylic acid chloride
cyanoacetic acid
B
3-cyclopropyl-3-oxo-propionitrile
Conditions | Yield |
---|---|
With hydrogenchloride; n-butyllithium In tetrahydrofuran; hexane |
cyanoacetic acid
cyclopropanecarboxylic acid
3-cyclopropyl-3-oxo-propionitrile
Conditions | Yield |
---|---|
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; |
ethyl cyclopropylcarboxylate
3-cyclopropyl-3-oxo-propionitrile
Conditions | Yield |
---|---|
With lithium diisopropyl amide In tetrahydrofuran; acetonitrile at 20℃; for 1h; Inert atmosphere; |
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 (CAS No.118431-88-2), its synonyms are 3-Cyclopropyl-3-oxopropanenitrile ; Beta-Oxocyclopropanepropanenitrile ; Cyclopropanepropanenitrile, beta-oxo- .