1H-Imidazole-5-acetonitrile supplier

Name
4(5)-CYANOMETHYLIMIDAZOLE
EINECS
CAS No. 18502-05-1
Article Data17
CAS DataBase
Density 1.228 g/cm³
Solubility Insoluble in water.
Melting Point 142 °C
Formula C₅H₅N₃
Boiling Point 393.6 °C at 760 mmHg
Molecular Weight 107.115
Flash Point 132.1 °C
Transport Information
Appearance
Safety 22-36/37/39
Risk Codes 20/21/22
Molecular Structure
Hazard Symbols Xn
Synonyms 1H-Imidazole-4-acetonitrile(9CI);Imidazole-4-acetonitrile (6CI,7CI,8CI);(1H-Imidazol-4-yl)acetonitrile;(1H-Imidazol-5-yl)acetonitrile;4(5)-(Cyanomethyl)imidazole;4-(Cyanomethyl)imidazole;4-Cyanomethyl-1H-imidazole;5-(Cyanomethyl)imidazole;Imidazol-4-ylacetonitrile;
PSA 52.47000
LogP 0.47578

1H-Imidazole-5-acetonitrile Specification

The 1H-Imidazole-5-acetonitrile, with the CAS registry number 18502-05-1, is also known as 4(5)-Cyanomethylimidazole. This chemical's molecular formula is C₅H₅N₃ and molecular weight is 107.11. Its systematic name is called 1H-imidazol-5-ylacetonitrile.

Physical properties of 1H-Imidazole-5-acetonitrile: (1)ACD/LogP: -0.93; (2)ACD/LogD (pH 5.5): -1.74; (3)ACD/LogD (pH 7.4): -0.96; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.15; (7)ACD/KOC (pH 7.4): 6.95; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.561; (12)Molar Refractivity: 28.24 cm³; (13)Molar Volume: 87.1 cm³; (14)Surface Tension: 63.3 dyne/cm; (15)Density: 1.228 g/cm³; (16)Flash Point: 132.1 °C; (17)Enthalpy of Vaporization: 64.35 kJ/mol; (18)Boiling Point: 393.6 °C at 760 mmHg; (19)Vapour Pressure: 2.1E-06 mmHg at 25°C.

Uses of 1H-Imidazole-5-acetonitrile: it can be used to produce 2-(1H-imidazol-4-yl)-3-phenyl-acrylonitrile at Ambient temperature. This reaction will need reagent 5N NaOH and solvent methanol with reaction time of 24 hours. The yield is about 77%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. You should not breathe its dust. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1cncn1
(2)InChI: InChI=1/C5H5N3/c6-2-1-5-3-7-4-8-5/h3-4H,1H2,(H,7,8)
(3)InChIKey: DQZBHUXBFNBJLX-UHFFFAOYAF

Product Name

4(5)-CYANOMETHYLIMIDAZOLE

1H-Imidazole-5-acetonitrile Specification

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