Ethanone,1-[4-(1H-imidazol-1-yl)phenyl]- (10041-06-2)

The 4'-(1-Imidazolyl)acetophenone, with the CAS registry number 10041-06-2 and EINECS registry number 233-123-5, has the systematic name of 1-[4-(1H-imidazol-1-yl)phenyl]ethanone. It belongs to the following product categories: Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Imidazoles. And the molecular formula of the chemical is C₁₁H₁₀N₂O.

The characteristics of 4'-(1-Imidazolyl)acetophenone are as followings: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): 1.42; (5)ACD/BCF (pH 5.5): 5.13; (6)ACD/BCF (pH 7.4): 7.11; (7)ACD/KOC (pH 5.5): 102.13; (8)ACD/KOC (pH 7.4): 141.56; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.89 Å²; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 55.81 cm³; (15)Molar Volume: 164.5 cm³; (16)Polarizability: 22.12×10^-24cm³; (17)Surface Tension: 43 dyne/cm; (18)Density: 1.13 g/cm³; (19)Flash Point: 172.1 °C; (20)Enthalpy of Vaporization: 60.66 kJ/mol; (21)Boiling Point: 360.9 °C at 760 mmHg; (22)Vapour Pressure: 2.15E-05 mmHg at 25°C.

Preparation of 4'-(1-Imidazolyl)acetophenone: This chemical can be prepared by1H-imidazole and 1-(4-chloro-phenyl)-ethanone. The reaction will need reagent K₂CO₃, and the menstruum dimethylsulfoxide. The reaction time is 7 minutes with temperature of 20-180°C, and the yield is about 91%. 

Uses of 4'-(1-Imidazolyl)acetophenone: It can react with 2,4-dichloro-benzaldehyde to produce 2,4-dichloro-4'-imidazol-1-ylchalcone. This reaction will need reagent NaOH, and the menstruum methanol. And the yield is about 64%.  

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(cc1)n2ccnc2)C
(2)InChI: InChI=1/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3
(3)InChIKey: GAIQQJIMVVUTQN-UHFFFAOYAW