1-[(4-Methylphenyl)sulfonyl]-1H-1,2,4-triazole

Basic Information

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CAS Number

13578-51-3

Molecular Formula

C9H9N3O2S

Molecular Weight

223.26 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

105.0 to 109.0 deg-C

Boiling Point

417.2°C at 760 mmHg

Flash Point

206.1°C

Refractive Index

1.652

SMILES

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CC1=CC=C(C=C1)S(=O)(=O)N2C=NC=N2

InChI

InChI=1S/C9H9N3O2S/c1-8-2-4-9(5-3-8)15(13,14)12-7-10-6-11-12/h2-7H,1H3

InChIKey

GFWABQNSSIQCLB-UHFFFAOYSA-N

LogP

0.8235199999999999

Topological Polar Surface Area

64.85 Å²

Hydrogen Bond Donor/Acceptor

0 / 5

Complexity

304

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

1H-1,2,4-Triazole,1-[(4-methylphenyl)sulfonyl]-
1-(p-tolylsulfonyl)-(1h)-1,2,4-triazole
13578-51-3
1-Tosyl-1H-1,2,4-triazole
FT-0707958
1-(4-Methylbenzene-1-sulfonyl)-1H-1,2,4-triazole
A921905
1-Tosyl-1,2,4-triazole
1-(4-Toluenesulfonyl)-1H-1,2,4-triazole
1-(4-methylbenzenesulfonyl)-1H-1,2,4-triazole
AKOS002285416
J-503364
1H-1,2,4-Triazole, 1-[(4-methylphenyl)sulfonyl]-
GFWABQNSSIQCLB-UHFFFAOYSA-N
DTXSID30393134
MFCD00458591
AS-11372
EN300-7359601
C93418
1-(p-toluenesulfonyl)-1,2,4-triazole
SCHEMBL1826706
T3187
1-(4-methylphenyl)sulfonyl-1,2,4-triazole
1-(p-Toluenesulfonyl)-1,2,4-triazole?
CS-0153033
AC-14381
1-(4-Toluenesulfonyl)-1,2,4-triazole
1-(4-Methylphenylsulfonyl)-1,2,4-triazole
1-(p-Toluenesulfonyl)-1,2,4-triazole
1-(4-toluenesulfonyl)-1H-1,2,4-triazole
1-(4-tolyl-sulfonyl)-1H-1,2,4-triazole

MDL Number

MFCD00458591

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 1-[(4-Methylphenyl)sulfonyl]-1H-1,2,4-triazole (CAS: 13578-51-3)?

1-[(4-Methylphenyl)sulfonyl]-1H-1,2,4-triazole (CAS: 13578-51-3) is a crystalline compound with a molecular weight of approximately 284.29 g/mol. It is slightly soluble in water but more soluble in organic solvents such as ethanol and acetone. This compound is known to be thermally stable and has good chemical stability, which makes it suitable for various applications in industry and research. Its reactivity is moderate, and it can undergo substitution reactions under certain conditions.

How is 1-[(4-Methylphenyl)sulfonyl]-1H-1,2,4-triazole (CAS: 13578-51-3) typically synthesized?

1-[(4-Methylphenyl)sulfonyl]-1H-1,2,4-triazole (CAS: 13578-51-3) can be synthesized through a multistep process involving the coupling of 4-methylphenylsulfonyl chloride with 1,2,4-triazole. This reaction typically requires a suitable base, such as sodium hydroxide, and is performed in an aprotic solvent like dimethylformamide (DMF). The yield is generally good, and the method is scalable for industrial production.

What industries use 1-[(4-Methylphenyl)sulfonyl]-1H-1,2,4-triazole (CAS: 13578-51-3)?

1-[(4-Methylphenyl)sulfonyl]-1H-1,2,4-triazole (CAS: 13578-51-3) finds applications in several industries. It is used in the pharmaceutical industry for the development of certain drug molecules due to its biological activity. In the polymer industry, it serves as a stabilizer and cross-linking agent. Additionally, it is used in the production of sensors and semiconductors due to its electronic and optical properties.

What precautions should be taken when handling 1-[(4-Methylphenyl)sulfonyl]-1H-1,2,4-triazole (CAS: 13578-51-3)?

When handling 1-[(4-Methylphenyl)sulfonyl]-1H-1,2,4-triazole (CAS: 13578-51-3), it is essential to follow safety guidelines. Proper personal protective equipment (PPE) such as gloves, goggles, and a lab coat should be worn. This compound should be used in a well-ventilated area or a fume hood to minimize inhalation risks. In case of a spill, it should be cleaned up using appropriate absorbent materials, and the area should be thoroughly rinsed. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.