1H-Tetrazole, 5-phenyl-

The CAS registry number of 5-Phenyltetrazole is 18039-42-4. The IUPAC name is 5-phenyl-2H-tetrazole. Its EINECS registry number is 241-950-8. In addition, the molecular formula is C₇H₆N₄ and the molecular weight is 146.15. It is a kind of white to almost white crystalline powder and belongs to the classes of Miscellaneous; Building Blocks; Heterocyclic Building Blocks; Tetrazoles. What's more, it should be stored in a airtight, cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 1.65; (2)ACD/LogD (pH 5.5): 0.65; (3)ACD/LogD (pH 7.4): -0.3; (4)ACD/BCF (pH 5.5): 1.06; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 18.94; (7)ACD/KOC (pH 7.4): 2.12; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 43.6 Å²; (12)Index of Refraction: 1.619; (13)Molar Refractivity: 39.55 cm³; (14)Molar Volume: 112.7 cm³; (15)Polarizability: 15.67 ×10^-24cm³; (16)Surface Tension: 67.1 dyne/cm; (17)Density: 1.296 g/cm³; (18)Flash Point: 161.3 °C; (19)Enthalpy of Vaporization: 57.31 kJ/mol; (20)Boiling Point: 330.5 °C at 760 mmHg; (21)Vapour Pressure: 0.000165 mmHg at 25°C.

Preparation of 5-Phenyltetrazole: firstly, let kenzonitrile reacting with the hydrazine or hydrazine salt, then react with nitrous acid to get the product. In addition, it also can be prepared by benzonitrile. This reaction will need reagents NaN₃ and NH₄Cl and solvent dimethylformamide. The reaction time is 17 hours by heating. The yield is about 89%.

Uses of 5-Phenyltetrazole: this chemical can be used as intermediates of ace transformation enzyme inhibitors. And it can react with chloroacetic acid to get 2-chloromethyl-5-phenyl-[1,3,4]oxadiazole. This reaction will need reagent dicyclohexylcarbodiimide and solvent toluene. The reaction time is 15 minutes at reaction temperature of 120 °C. The yield is about 81%.

When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable, irritating to eyes, respiratory system and skin and harmful if swallowed. And it has risk of explosion if heated under confinement. During 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 should keep away from sources of ignition. Although it is slightly harmful to the water, you can not let a large number of this products contact with the groundwater, the waterway or sewage system. If without government permission, do not put this material into surroundings.

You can still convert the following datas into molecular structure:
(1)SMILES: n1nnnc1c2ccccc2
(2)InChI: InChI=1/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)
(3)InChIKey: MARUHZGHZWCEQU-UHFFFAOYAI

The toxicity data is as follows: