5-(2-Bromophenyl)-2H-tetrazole

white to off-white powder

2-Bromobenzonitrile (S8) (1 g, 5.494 mmol, 1 equiv.), triethylamine hydrochloride (2.269 g, 16.482 mmol, 3.0 equiv.), and sodium azide (1.072 g, 16.482 mmol, 3.0 equiv.) was suspended in 20 mL toluene and stirred at 100 °C for 6 hours. The reaction was then cooled to room temperature, filtered through a celite pad, and concentrated under vacuum. The residue was reconstituted in 20 mL water, acidified with 1 M KHSOGeneral procedure: In a round-bottomed flask, a mixture of organic nitrile 1 (1.0 equiv) and NaNGeneral procedure: B(CGeneral procedure: A mixtureof benzonitrile and sodium azide was added to 0.5g of 30molpercent CAN supportedHY-zeolite in DMF. Then the reaction mixture was stirred at 110 °C forspecified time. The progress of the reaction was monitored by TLC. Aftercompletion of the reaction the catalyst was removed by simple filtration andthe filtrate was treated with 1N HCl solution followed by extraction with ethylacetate twice. The combined organic layer was finally washed with water anddried over anhydrous sodium sulfate and was evaporated under reduced pressure.The crude product was recrystallized from hot ethanol to obtain pure 5-phenyl-1H-tetrazole. The same procedure has beenfollowed for other tetrazole derivatives. All the synthesized compounds except 10& 11 (Table 4) are known compounds and their spectral dataand physical properties are identical with those reported in literature.General procedure: NHStep 2) 5-(2-Bromophenyl)-1H-tetrazole Step 2 Step 1: Step 1: Step 1: Step 6: Step C

Molecular Weight:225.05
XLogP3:1.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:223.96976
Monoisotopic Mass:223.96976
Topological Polar Surface Area:54.5
Heavy Atom Count:12
Complexity:154
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes