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1-(Cyanomethyl)imidazole
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Name

1-(Cyanomethyl)imidazole

 EINECS 1592732-453-0
CAS No. 98873-55-3 Density 1.111 g/cm3
PSA 41.61000 LogP 0.40668
Solubility N/A Melting Point 54.0 to 58.0 °C
Formula C5H5N3 Boiling Point 329.691 °C at 760 mmHg
Molecular Weight 107.115 Flash Point 153.192 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 98873-55-3 (IMIDAZOL-1-YL-ACETONITRILE) Hazard Symbols IrritantXi
Synonyms

1-Imidazolylacetonitrile;

Article Data 13

1-(Cyanomethyl)imidazole Synthetic route

288-32-4

1H-imidazole

75-05-8

acetonitrile

98873-55-3

1-cyanomethylimidazole

Conditions
ConditionsYield
With 1-iodo-2,2,3,3,4,4,5,5,5-nonafluorobutane; sodium hydride at 50℃;87%
288-32-4

1H-imidazole

590-17-0

cyanomethyl bromide

98873-55-3

1-cyanomethylimidazole

Conditions
ConditionsYield
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%
288-32-4

1H-imidazole

107-14-2

chloroacetonitrile

98873-55-3

1-cyanomethylimidazole

Conditions
ConditionsYield
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;
75-15-0

carbon disulfide

[2-(2,4-dichlorophenyl)-3-methylsulfonyloxy-propyl] methanesulfonate

98873-55-3

1-cyanomethylimidazole

2-[5-(2,4-dichlorophenyl)-1,3-dithian-2-ylidene]-2-imidazol-1-ylacetonitrile

Conditions
ConditionsYield
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%
98873-55-3

1-cyanomethylimidazole

170998-10-4

4-amino-3,5-bis(imidazol-1-ylmethyl)-1,2,4-triazole

Conditions
ConditionsYield
With hydrazine hydrate at 100℃; for 6.5h;82%
64-17-5

ethanol

98873-55-3

1-cyanomethylimidazole

2-imidazol-1-yl-acetimidic acid ethyl ester; hydrochloride

Conditions
ConditionsYield
With hydrogenchloride In benzene at 0℃; Pinner reaction;74%
4282-42-2

1-iodononane

98873-55-3

1-cyanomethylimidazole

172940-17-9

methyl 5-(cyano[nonyl]methyl)-3-tetrahydropyranyl-imidazole-4-carboxylate

Conditions
ConditionsYield
With NaH In ethyl acetate67%
1310-58-3

potassium hydroxide

96-12-8

nemagon

98873-55-3

1-cyanomethylimidazole

101530-02-3

2-(1-imidazolyl)-2-(4-chloro-methyl-1,3-dithiolan-2-ylidene)acetonitrile

Conditions
ConditionsYield
With carbon disulfide; dimethyl sulfoxide In water62%
4637-24-5

N,N-dimethyl-formamide dimethyl acetal

98873-55-3

1-cyanomethylimidazole

(E)-3-(dimethylamino)-2-(1H-imidazol-1-yl)acrylonitrile

Conditions
ConditionsYield
at 90℃; for 0.25h; Microwave irradiation;49.5%
98873-55-3

1-cyanomethylimidazole

312324-17-7

C8H15ClN2O3

(S)-tert-butyl {1-[5-amino-4-(1H-imidazol-1-yl)isoxazol-3-yl]-ethyl}carbamate

Conditions
ConditionsYield
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%

1-(Cyanomethyl)imidazole Specification

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

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