1-METHYL-1H-TETRAZOLE

The 1H-Tetrazole, 1-methyl-, with the CAS registry number 3469-20-3, is also known as N-Methyltetrazole. This chemical's molecular formula is C₂H₄N₄ and molecular weight is 84.08. What's more, its systematic name is 1-Methyl-1H-tetrazole.

Physical properties of 1H-Tetrazole, 1-methyl- are: (1)ACD/LogP: -0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.59; (4)ACD/LogD (pH 7.4): -0.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.36; (8)ACD/KOC (pH 7.4): 11.36; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 43.6 Å²; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 22.14 cm³; (15)Molar Volume: 59.6 cm³; (16)Polarizability: 8.77×10^-24 cm³; (17)Surface Tension: 55.3 dyne/cm; (18)Density: 1.4 g/cm³; (19)Flash Point: 57.4 °C; (20)Enthalpy of Vaporization: 40.77 kJ/mol; (21)Boiling Point: 171.3 °C at 760 mmHg; (22)Vapour Pressure: 1.41 mmHg at 25 °C.

Preparation: this chemical can be prepared by 1H-tetrazole and iodomethane at the temperature of 100 °C. This reaction will need solvent methanol with the reaction time of 1 hour. The yield is about 29%.

Uses of 1H-Tetrazole, 1-methyl-: it can be used to produce 1-methyl-4-phenacyltetrazonium bromide at the temperature of 80 °C. It will need solvent nitromethane with the reaction time of 4 days. 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 using it, you need do not breathe dust and avoid contacting with skin and eyes .

You can still convert the following datas into molecular structure:
(1)SMILES: n1nnn(c1)C
(2)InChI: InChI=1/C2H4N4/c1-6-2-3-4-5-6/h2H,1H3
(3)InChIKey: OMAFFHIGWTVZOH-UHFFFAOYAM