Tetrabutylammonium azide (993-22-6)

The Tetrabutylammonium azide, with the CAS registry number 993-22-6, has the systematic name of N,N,N-tributylbutan-1-aminium azide. It belongs to the following product categories: Ammonium Polyhalides, etc. (Quaternary); Quaternary Ammonium Compounds; Azidation/Diazo TransferChemical Ligation; Azide Sources; Click Chemistry; C-X Bond Formation (Non-Halogen); Synthetic Reagents. It should be stored in the Refrigerator. The molecular formula of the chemical is C₁₆H₃₆N₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: -1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.72; (4)ACD/LogD (pH 7.4): -1.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.78; (8)ACD/KOC (pH 7.4): 2.78; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 0 Å².

Preparation of Tetrabutylammonium azide: This chemical can be prepared by tetrabutyl-ammonium hydroxide. The reaction will need reagent sodium azide, the menstruum H₂O, and the yield is about 16%.  

You should be cautious while dealing with this chemical. It is a kind of highly flammable chemical, which is very toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. It also irritates to eyes, respiratory system and skin. What's more, if contact with acids, it will liberate very toxic gas. Besides, it is toxic if swallowed. Therefore, you had better take the following instructions: (1)Keep away from heat; (2)Wear suitable protective clothing, gloves and eye/face protection; (3)In case of accident or if you feel unwell, seek medical advice immediately (show label where possible); (4)Avoid release to the environment. Refer to special instructions safety data sheet; (5)This material and/or its container must be disposed of as hazardous waste; (6)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [N-]=[N+]=[N-].CCCC[N+](CCCC)(CCCC)CCCC
(2)InChI: InChI=1/C16H36N.N3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-2/h5-16H2,1-4H3;/q+1;-1
(3)InChIKey: GMRIOAVKKGNMMV-UHFFFAOYAF