3-PYRIDYLACETONITRILE

The IUPAC name of 3-Pyridineacetonitrile is 2-pyridin-3-ylacetonitrile. With the CAS registry number 6443-85-2 and EINECS 229-241-1, it is also named as 3-Cyanomethylpyridine. The product's categories are Boron, Nitrile, Thio,& TM-Cpds; Heterocycles; Pharmacetical. It is colourless liquid which is insoluble in water, soluble in alcohol, ether, ketone and other organic solvents.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.06; (4)ACD/LogD (pH 7.4): -0.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.57; (8)ACD/KOC (pH 7.4): 22.55; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 36.68 Å²; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 33.8 cm³; (15)Molar Volume: 108.8 cm³; (16)Polarizability: 13.4×10^-24 cm³; (17)Surface Tension: 47.8 dyne/cm; (18)Enthalpy of Vaporization: 51.38 kJ/mol; (19)Vapour Pressure: 0.00511 mmHg at 25°C; (20)Rotatable Bond Count: 1; (21)Exact Mass: 118.053098; (22)MonoIsotopic Mass: 118.053098; (23)Topological Polar Surface Area: 36.7; (24)Heavy Atom Count: 9; (25)Complexity: 122.

Preparation and Uses of 3-Pyridineacetonitrile: It can be obtained by the reaction of 3-chloromethylpyridine and sodium cyanide. And this chemical is used as intermediate of fungicide pyrifenox. It also can react with thiophene-2-carbaldehyde to get 2-pyridin-3-yl-3-thiophen-2-yl-acrylonitrile. This reaction needs reagent sodium methoxide and solvent methanol at temperature of 30 °C. The yield is 95%.

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

People can use the following data to convert to the molecule structure. 
1. SMILES:N#CCc1cccnc1
2. InChI:InChI=1/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2
3. InChIKey:OIPHWUPMXHQWLR-UHFFFAOYAO