1H-Imidazole-1-carbonitrile supplier

Name
1-CYANOIMIDAZOLE
EINECS
CAS No. 36289-36-8
Article Data8
CAS DataBase
Density 1.16 g/cm³
Solubility
Melting Point 59.5-60.5 °C
Formula C₄H₃N₃
Boiling Point 217.3 °C at 760 mmHg
Molecular Weight 93.0879
Flash Point 85.2 °C
Transport Information
Appearance White Crystalline Solid
Safety 26-39
Risk Codes 22-41
Molecular Structure
Hazard Symbols Xi
Synonyms Imidazole-1-carbonitrile(6CI);1-Cyano-1H-imidazole;1-Cyanoimidazole;N-Cyanoimidazole;
PSA 41.61000
LogP 0.21228

1H-Imidazole-1-carbonitrile Specification

The 1H-Imidazole-1-carbonitrile, with the CAS registry number 36289-36-8, has the IUPAC name of imidazole-1-carbonitrile. It is a kind of white crystalline solid, and belongs to the following product categories: Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Miscellaneous Reagents; Heterocycles. And the molecular formula of the chemical is C₄H₃N₃. What's more, it has been examined as a ligand and as a pseudo-cyanide.

The characteristics of 1H-Imidazole-1-carbonitrile are as followings: (1)ACD/LogP: -0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.37; (4)ACD/LogD (pH 7.4): -0.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.96; (8)ACD/KOC (pH 7.4): 14.96; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.61 Å²; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 27.35 cm³; (15)Molar Volume: 80.2 cm³; (16)Polarizability: 10.84×10^-24cm³; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 85.2 °C; (20)Enthalpy of Vaporization: 45.37 kJ/mol; (21)Boiling Point: 217.3 °C at 760 mmHg; (22)Vapour Pressure: 0.134 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cn1ccnc1
(2)InChI: InChI=1/C4H3N3/c5-3-7-2-1-6-4-7/h1-2,4H
(3)InChIKey: SLPWXZZHNSOZPX-UHFFFAOYAP

Product Name

1-CYANOIMIDAZOLE

1H-Imidazole-1-carbonitrile Specification

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