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CAS No.: | 5500-21-0 |
---|---|
Name: | Cyclopropanecarbonitrile |
Article Data: | 43 |
Molecular Structure: | |
Formula: | C4H5N |
Molecular Weight: | 67.0904 |
Synonyms: | Cyanocyclopropane;Cyclopropylnitrile;Cyclopropyl cyanide;Cyclopropanenitrile; |
EINECS: | 226-836-8 |
Density: | 0.96 g/cm3 |
Melting Point: | -25oC |
Boiling Point: | 135 °C at 760 mmHg |
Flash Point: | 32.8 °C |
Solubility: | Miscible with water. |
Appearance: | clear colorless to faintly yellow liquid |
Hazard Symbols: | T, F |
Risk Codes: | 10-23/24/25-36/37/38 |
Safety: | 23-26-36/37-45-36/37/39-16-7/9 |
Transport Information: | UN 3275 6.1/PG 2 |
PSA: | 23.79000 |
LogP: | 0.91998 |
Conditions | Yield |
---|---|
With hydrogenchloride; sodium hydroxide; sodium chloride In water; dimethyl sulfoxide | 98% |
With sodium hydride In ethylene glycol; mineral oil at 20 - 80℃; for 0.5h; Solvent; Reagent/catalyst; | 97.2% |
With potassium tert-butylate In tetrahydrofuran at -30℃; for 0.333333h; | 89% |
Conditions | Yield |
---|---|
With sodium In ethylene glycol at 20 - 50℃; for 0.25h; Temperature; Solvent; Reagent/catalyst; | 98% |
With ammonia; sodium amide; ferric nitrate | |
With tetra(n-butyl)ammonium hydroxide In xylene at 40℃; |
Conditions | Yield |
---|---|
With sodium hydride In ethylene glycol; mineral oil at 20 - 40℃; for 0.166667h; Solvent; Reagent/catalyst; | 96.5% |
cyclopropyl isocyanide
cyclopropropanecarbonitrile
Conditions | Yield |
---|---|
at 520 - 550℃; under 0.01 Torr; | 92% |
With 1,1-Diphenylethylene In various solvent(s) at 210℃; Rate constant; Thermodynamic data; ΔG(excit.) <250 deg C>; ΔH(excit.), ΔS(excit.); | 98 % Chromat. |
Conditions | Yield |
---|---|
With sodium iodide; nickel dibromide; zinc In tetrahydrofuran at 0℃; for 42h; | 92% |
Conditions | Yield |
---|---|
With thionyl chloride In toluene for 8h; Reflux; | 91% |
With trichloromethyl chloroformate In various solvent(s) 0-5 deg C then heated to 60 deg C, 5 min; | 86% |
With phosphorus pentoxide at 235℃; for 1h; Temperature; |
2,4-dichlorobutanenitrile
cyclopropropanecarbonitrile
Conditions | Yield |
---|---|
With tetraethylammonium tosylate In dimethyl sulfoxide for 10h; electrolysis; | 83% |
Conditions | Yield |
---|---|
With oxygen; tetraethylammonium perchlorate In N,N-dimethyl-formamide at 20℃; electroreduction at -1.1 V; | A 10% B 67% |
Conditions | Yield |
---|---|
With potassium tert-butylate In tetrahydrofuran at -30℃; for 0.333333h; Title compound not separated from byproducts; | A 21% B n/a C n/a |
With potassium tert-butylate In tetrahydrofuran at -30℃; Product distribution; Further Variations:; Reagents; Temperatures; | A 11% B n/a C n/a |
Conditions | Yield |
---|---|
With potassium tert-butylate In tetrahydrofuran at -30℃; for 0.333333h; Title compound not separated from byproducts; | A 16% B n/a C n/a |
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The Cyclopropanecarbonitrile, with the CAS registry number 5500-21-0 and EINECS registry number 226-836-8, is a kind of clear colorless to faintly yellow liquid. And the molecular formula of this chemical is C4H5N. It belongs to the following product categories: Pharmaceutical Intermediates; Cyclopropanes; Simple 3-Membered Ring Compounds.
The physical properties of Cyclopropanecarbonitrile are as following: (1)ACD/LogP: -0.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.08; (4)ACD/LogD (pH 7.4): -0.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.54; (8)ACD/KOC (pH 7.4): 21.54; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 18.43 cm3; (15)Molar Volume: 69.6 cm3; (16)Polarizability: 7.3×10-24cm3; (17)Surface Tension: 33.8 dyne/cm; (18)Density: 0.96 g/cm3; (19)Flash Point: 32.8 °C; (20)Enthalpy of Vaporization: 35.55 kJ/mol; (21)Boiling Point: 135 °C at 760 mmHg; (22)Vapour Pressure: 7.88 mmHg at 25°C.
Uses of Cyclopropanecarbonitrile: It can react with phenylmagnesium bromide to produce cyclopropyl-phenyl ketone-imine. This reaction will need solvent diethyl ether. The reaction time is 2 hours with ambient temperature, and the yield is about 65%.
You should be cautious while dealing with this chemical. It is a flammable chemcial which is toxic by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Keep away from sources of ignition - No smoking; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: N#CC1CC1
(2)InChI: InChI=1/C4H5N/c5-3-4-1-2-4/h4H,1-2H2
(3)InChIKey: AUQDITHEDVOTCU-UHFFFAOYAL