2,6-Dichloro-5-fluoro-3-pyridinecarbonitrile

The IUPAC name of this chemical is 2,6-Dichloro-5-fluoro-3-pyridinecarbonitrile. With the CAS registry number 82671-02-1, it is also named as 3-Pyridinecarbonitrile,2,6-dichloro-5-fluoro-. In addition, the molecular formula is C₆HCl₂FN₂ and the molecular weight is 190.99. It belongs to the classes of Blocks; FluoroCompounds; Pridines; Pyridines, Pyrimidines, Purines and Pteredines. It is a kind of light yellow crystalline powder. And it should be stored in a cool, ventilated and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 1.63; (5)ACD/BCF (pH 5.5): 10.22; (6)ACD/BCF (pH 7.4): 10.22; (7)ACD/KOC (pH 5.5): 183.78; (8)ACD/KOC (pH 7.4): 183.78; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 36.68 Å²; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 38.88 cm³; (15)Molar Volume: 120.2 cm³; (16)Polarizability: 15.41 ×10^-24cm³; (17)Surface Tension: 56.9 dyne/cm; (18)Density: 1.58 g/cm³; (19)Flash Point: 115.8 °C; (20)Enthalpy of Vaporization: 50.58 kJ/mol; (21)Boiling Point: 267.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00798 mmHg at 25°C.

Preparation of 2,6-Dichloro-5-fluoro-3-pyridinecarbonitrile: it can be prepared by 5-fluoro-2,6-dihydroxy-nicotinamide. This reaction will need reagent PCl₅. The reaction time is 2.5 hours at the temperature of 130 °C. The yield is about 77%.

Uses of 2,6-Dichloro-5-fluoro-3-pyridinecarbonitrile: it can react with 4-methyl-benzenethiol to get 2-chloro-5-fluoro-6-p-tolylsulfanyl-nicotinonitrile. This reaction will need reagent KOH and solvent ethanol. The reaction time is 2 hours at ambient temperature. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(C#N)c(Cl)nc1Cl
(2)InChI: InChI=1/C6HCl2FN2/c7-5-3(2-10)1-4(9)6(8)11-5/h1H
(3)InChIKey: DEDKKOOGYIMMBC-UHFFFAOYAG