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CAS No.: | 98873-55-3 |
---|---|
Name: | IMIDAZOL-1-YL-ACETONITRILE |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C5H5N3 |
Molecular Weight: | 107.115 |
Synonyms: | 1-Imidazolylacetonitrile; |
EINECS: | 1592732-453-0 |
Density: | 1.111 g/cm3 |
Melting Point: | 54.0 to 58.0 °C |
Boiling Point: | 329.691 °C at 760 mmHg |
Flash Point: | 153.192 °C |
Hazard Symbols: | Xi |
PSA: | 41.61000 |
LogP: | 0.40668 |
Conditions | Yield |
---|---|
With 1-iodo-2,2,3,3,4,4,5,5,5-nonafluorobutane; sodium hydride at 50℃; | 87% |
Conditions | Yield |
---|---|
With sodium hydride In tetrahydrofuran for 6h; | 70% |
With sodium hydride In tetrahydrofuran at 20℃; for 4h; Inert atmosphere; | 70% |
With NaH (60percent suspension in mineral oil) In tetrahydrofuran at 20℃; for 4h; | 64% |
Conditions | Yield |
---|---|
Stage #1: 1H-imidazole With sodium sulfate; sodium hydroxide In acetonitrile at -5 - 5℃; for 0.166667h; Stage #2: chloroacetonitrile In acetonitrile for 0.166667h; | 62% |
With potassium hydroxide 1.) acetonitrile, RT, 1.5 h, 2.) acetonitrile, RT, 6 h; Yield given. Multistep reaction; | |
In tetrahydrofuran; chloroform; water | |
With triethylamine In toluene Solvent; Reagent/catalyst; |
carbon disulfide
1-cyanomethylimidazole
Conditions | Yield |
---|---|
Stage #1: carbon disulfide; 1-cyanomethylimidazole With potassium hydroxide In dimethyl sulfoxide at 10 - 20℃; Inert atmosphere; Stage #2: [2-(2,4-dichlorophenyl)-3-methylsulfonyloxy-propyl] methanesulfonate With potassium hydroxide at 20℃; Inert atmosphere; | 92% |
1-cyanomethylimidazole
4-amino-3,5-bis(imidazol-1-ylmethyl)-1,2,4-triazole
Conditions | Yield |
---|---|
With hydrazine hydrate at 100℃; for 6.5h; | 82% |
ethanol
1-cyanomethylimidazole
Conditions | Yield |
---|---|
With hydrogenchloride In benzene at 0℃; Pinner reaction; | 74% |
1-iodononane
1-cyanomethylimidazole
methyl 5-(cyano[nonyl]methyl)-3-tetrahydropyranyl-imidazole-4-carboxylate
Conditions | Yield |
---|---|
With NaH In ethyl acetate | 67% |
potassium hydroxide
nemagon
1-cyanomethylimidazole
2-(1-imidazolyl)-2-(4-chloro-methyl-1,3-dithiolan-2-ylidene)acetonitrile
Conditions | Yield |
---|---|
With carbon disulfide; dimethyl sulfoxide In water | 62% |
N,N-dimethyl-formamide dimethyl acetal
1-cyanomethylimidazole
Conditions | Yield |
---|---|
at 90℃; for 0.25h; Microwave irradiation; | 49.5% |
1-cyanomethylimidazole
C8H15ClN2O3
Conditions | Yield |
---|---|
Stage #1: 1-cyanomethylimidazole With lithium diisopropyl amide In tetrahydrofuran; n-heptane; ethylbenzene at -78℃; for 0.5h; Inert atmosphere; Stage #2: C8H15ClN2O3 In tetrahydrofuran; n-heptane; ethylbenzene at -78 - 20℃; Inert atmosphere; enantioselective reaction; | 47% |
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The 1-(Cyanomethyl)imidazole is an organic compound with the formula C5H5N3. The systematic name of this chemical is 1H-imidazol-1-ylacetonitrile. With the CAS registry number 98873-55-3, it is also named as Imidazol-1-yl-acetonitrile. In addition, this chemical can be used as intermediate in organic syntheses.
The other characteristics of 1-(Cyanomethyl)imidazole can be summarized as: (1)ACD/LogP: -0.35; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1 ; (6)Polar Surface Area: 41.61 Å2; (7)Index of Refraction: 1.577; (8)Molar Refractivity: 31.96 cm3; (9)Molar Volume: 96.428 cm3; (10)Polarizability: 12.67×10-24 cm3; (11)Surface Tension: 47.866 dyne/cm; (12)Density: 1.111 g/cm3; (13)Flash Point: 153.192 °C; (14)Enthalpy of Vaporization: 57.22 kJ/mol; (15)Boiling Point: 329.691 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:N#CCn1ccnc1
2. InChI:InChI=1/C5H5N3/c6-1-3-8-4-2-7-5-8/h2,4-5H,3H2
3. InChIKey:ZPGCVVBPGQJSPX-UHFFFAOYAI
4. Std. InChI:InChI=1S/C5H5N3/c6-1-3-8-4-2-7-5-8/h2,4-5H,3H2
5. Std. InChIKey:ZPGCVVBPGQJSPX-UHFFFAOYSA-N