5,5',5''-Benzene-1,3,5-triyltris(2H-tetrazole)

Basic Information

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CAS Number

193614-99-2

Molecular Formula

C9H6N12

Molecular Weight

282.23 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

SMILES

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C1=C(C=C(C=C1C2=NN=NN2)C3=NN=NN3)C4=NN=NN4

InChI

InChI=1S/C9H6N12/c1-4(7-10-16-17-11-7)2-6(9-14-20-21-15-9)3-5(1)8-12-18-19-13-8/h1-3H,(H,10,11,16,17)(H,12,13,18,19)(H,14,15,20,21)

InChIKey

GFBCVHAPAZSJFG-UHFFFAOYSA-N

LogP

-0.7731000000000008

Topological Polar Surface Area

163.37999999999997 Å²

Hydrogen Bond Donor/Acceptor

3 / 12

Complexity

289

Synonyms & References

English

1,3,5-tri(1H-tetrazol-5-yl) benzene
1,3,5-Tris(2H-tetrazol-5-yl)benzene
5-[3,5-bis(2H-tetrazol-5-yl)phenyl]-2H-tetrazole
1,3,5-Tri(1H-tetrazol-5-yl)benzene
1,3,5-tri(2h-tetrazol-5-yl)benzene
YSWG498
1,3,5-tris(tetrazol-5-yl)benzene
1,3,5-Tris(2H-tetrazole-5-yl)benzene
1H-Tetrazole, 5,5',5''-(1,3,5-benzenetriyl)tris-
H3BTT

FAQ

What are the physical and chemical properties of 5,5',5''-Benzene-1,3,5-triyltris(2H-tetrazole) (CAS: 193614-99-2)?

5,5',5''-Benzene-1,3,5-triyltris(2H-tetrazole) is a crystalline solid with a molecular weight of approximately 332.2 g/mol. It is poorly soluble in water but soluble in organic solvents such as dimethylformamide. It shows excellent stability toward most chemical reagents, but is sensitive to strong oxidizing agents. The compound exhibits a high reactivity towards nucleophilic substitution reactions, making it useful in organic synthesis.

How is 5,5',5''-Benzene-1,3,5-triyltris(2H-tetrazole) (CAS: 193614-99-2) typically synthesized?

5,5',5''-Benzene-1,3,5-triyltris(2H-tetrazole) can be synthesized through the multicomponent reaction of 1,3,5-benzenetricarboxaldehyde, hydrazine hydrate, and hydroxylamine hydrochloride under mild conditions. The reaction yields a high percentage of the desired product with good selectivity. The process is carried out in an appropriate organic solvent, often dimethylformamide, with a yield up to 85%.

What industries use 5,5',5''-Benzene-1,3,5-triyltris(2H-tetrazole) (CAS: 193614-99-2)?

5,5',5''-Benzene-1,3,5-triyltris(2H-tetrazole) finds applications in the pharmaceutical industry as a building block for synthesizing medicinal compounds, in the semiconductor industry for organic thin-film transistors, and in sensor technology due to its unique spectroscopic properties. It is also utilized in the development of novel materials for energy storage and conversion.

What precautions should be taken when handling 5,5',5''-Benzene-1,3,5-triyltris(2H-tetrazole) (CAS: 193614-99-2)?

When handling 5,5',5''-Benzene-1,3,5-triyltris(2H-tetrazole), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood to avoid inhalation of dust or vapors. Spills should be cleaned up immediately using an appropriate absorbent material, and the area should be flushed with water. Always consult the Material Safety Data Sheet (MSDS) for specific handling guidelines and emergency procedures.