3-(2-Phenyl-1H-imidazol-1-yl)propanenitrile

The IUPAC name of 3-(2-Phenyl-1H-imidazol-1-yl)propanenitrile is 3-(2-phenylimidazol-1-yl)propanenitrile. With the CAS registry number 23996-12-5, it is also named as 1-Cyanoethyl-2-phenylimidazole. The product's category is Imidazoles, and the other registry numbers are 145150-83-0 and 83930-92-1. In addition, its molecular formula is C₁₂H₁₁N₃ and its molecular weight is 197.23.

The other characteristics of 3-(2-Phenyl-1H-imidazol-1-yl)propanenitrile can be summarized as: (1)EINECS: 245-972-9; (2)ACD/LogP: 1.14; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.37; (5)ACD/LogD (pH 7.4): 1.12; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 4.11; (8)ACD/KOC (pH 5.5): 16.97; (9)ACD/KOC (pH 7.4): 94.01; (10)#H bond acceptors: 3; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 61.67 cm³; (15)Molar Volume: 181 cm³; (16)Surface Tension: 45 dyne/cm; (17)Density: 1.08 g/cm³; (18)Flash Point: 206.8 °C; (19)Melting point: 99.5-101.5 °C; (20)Enthalpy of Vaporization: 67.18 kJ/mol; (21)Boiling Point: 418.3 °C at 760 mmHg; (22)Vapour Pressure: 3.32E-07 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. And it is also harmful by inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing, gloves and eye/face protection. And please do not breathe dust. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES: N#CCCn2ccnc2c1ccccc1
(2)InChI: InChI=1/C12H11N3/c13-7-4-9-15-10-8-14-12(15)11-5-2-1-3-6-11/h1-3,5-6,8,10H,4,9H2
(3)InChIKey: BVYPJEBKDLFIDL-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C12H11N3/c13-7-4-9-15-10-8-14-12(15)11-5-2-1-3-6-11/h1-3,5-6,8,10H,4,9H2
(5)Std. InChIKey: BVYPJEBKDLFIDL-UHFFFAOYSA-N