Pyrimidine,4-chloro-6-(1H-imidazol-1-yl)- (114834-02-5)

The 4-Chloro-6-(1H-imidazol-1-yl)pyrimidine, with the CAS registry number 114834-02-5, is also called 4-Chloro-6-imidazol-1-yl-pyrimidine. And the molecular formula of the chemical is C₇H₅ClN₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.23; (4)ACD/LogD (pH 7.4): 0.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.72; (8)ACD/KOC (pH 7.4): 31.84; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.6 Å²; (13)Index of Refraction: 1.702; (14)Molar Refractivity: 47.42 cm³; (15)Molar Volume: 122.3 cm³; (16)Polarizability: 18.79×10^-24cm³; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.47 g/cm³; (19)Flash Point: 178.3 °C; (20)Enthalpy of Vaporization: 59.39 kJ/mol; (21)Boiling Point: 371.2 °C at 760 mmHg; (22)Vapour Pressure: 2.24E-05 mmHg at 25°C.

Uses of 4-Chloro-6-(1H-imidazol-1-yl)pyrimidine: It can react with pyrrolidine to produce 4-imidazol-1-yl-6-pyrrolidin-1-yl-pyrimidine. This reaction will need menstruum acetone. The reaction time is 0.5 hours with heating, and the yield is about 70%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: 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: Clc1ncnc(c1)n2ccnc2
(2)InChI: InChI=1/C7H5ClN4/c8-6-3-7(11-4-10-6)12-2-1-9-5-12/h1-5H
(3)InChIKey: BOBHIPMYQAROLL-UHFFFAOYAY