4-(2H-TETRAZOL-5-YL)-PYRIDINE

The 5-(2-Pyridyl)-1H-tetrazole, with the CAS registry number 33893-89-9, is also known as 5-(2-Pyridinyl)tetrazole. This chemical's molecular formula is C₆H₅N₅ and molecular weight is 147.14. What's more, its systematic name is 4-(2H-tetrazol-5-yl)pyridine. It should be sealed and stored in a cool and dry place. What's more, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.

Physical properties of 5-(2-Pyridyl)-1H-tetrazole are: (1)ACD/LogP: 0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/KOC (pH 5.5): 1.481; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 67.35 Å²; (10)Index of Refraction: 1.629; (11)Molar Refractivity: 37.643 cm³; (12)Molar Volume: 105.936 cm³; (13)Polarizability: 14.923×10^-24cm³; (14)Surface Tension: 80.006 dyne/cm; (15)Density: 1.389 g/cm³; (16)Flash Point: 198.684 °C; (17)Enthalpy of Vaporization: 63.98 kJ/mol; (18)Boiling Point: 390.341 °C at 760 mmHg.

Preparation: this chemical can be prepared by pyridine-2-carbonitrile at the temperature of 130 °C. This reaction will need reagents NaN₃, NH₄Cl and solvent dimethylformamide. The yield is about 79%.

Uses of 5-(2-Pyridyl)-1H-tetrazole: it can be used to produce 2-(2-tert-butyl-2H-tetrazol-5-yl)-pyridine at the temperature of 25 °C. It will need reagents conc. H₂SO₄, CF₃COOH. The yield is about 54%.

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, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cnccc1c2[nH]nnn2
(2)InChI: InChI=1S/C6H5N5/c1-3-7-4-2-5(1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)
(3)InChIKey: JMILUUVWLRKJFB-UHFFFAOYSA-N