Fenclorim

The Fenclorim, with the CAS registry number 3740-92-9, is also known as 2-Phenyl-4,6-dichloropyrimidine. It belongs to the product categories of Pyrimidine; Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides; Agro-Products; Aromatics; Heterocycles. This chemical's molecular formula is C₁₀H₆Cl₂N₂ and molecular weight is 225.07. What's more, both its IUPAC name and systematic name are the same which is called 4,6-Dichloro-2-phenylpyrimidine.

Physical properties about Fenclorim are: (1)ACD/LogP: 3.415; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.42; (4)ACD/LogD (pH 7.4): 3.42; (5)ACD/BCF (pH 5.5): 231.98; (6)ACD/BCF (pH 7.4): 231.98; (7)ACD/KOC (pH 5.5): 1717.09; (8)ACD/KOC (pH 7.4): 1717.09; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 25.78 Å²; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 56.817 cm³; (15)Molar Volume: 165.067 cm³; (16)Surface Tension: 50.79 dyne/cm; (17)Density: 1.364 g/cm³; (18)Flash Point: 118.945 °C; (19)Enthalpy of Vaporization: 45.315 kJ/mol; (20)Boiling Point: 235.549 °C at 760 mmHg; (21)Vapour Pressure: 0.076 mmHg at 25 °C.

Preparation of Fenclorim: this chemical can be prepared by 2-Phenyl-1H-pyrimidine-4,6-dione. The reaction occurs with reagents POCl₃, N,N-diethylaniline and other condition of heating for 1 hour. The yield is 80 %.

Uses of Fenclorim: (1) it is used as herbicide safener; (2) it is used to produce other chemicals. For example, it can react with 6-Tributylstannanyl-[2,2']bipyridinyl to get 6-(6-Chloro-2-phenyl-pyrimidin-4-yl)-[2,2']bipyridinyl. This reaction needs reagent Pd(PPh₃)₂Cl₂ and solvent dimethylformamide at temperature of 90 °C. The reaction time is 13.5 hours. The yield is 48 %.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. It is harmful by inhalation and may cause sensitisation by skin contacting. Therefore, you should wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1nc(nc(Cl)c1)c2ccccc2
(2) InChI: InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H
(3) InChIKey: NRFQZTCQAYEXEE-UHFFFAOYSA-N

The toxicity data is as follows: