4-(1H-1,2,4-Triazol-1-yl)phenol

Basic Information

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CAS Number

68337-15-5

Molecular Formula

C8H7N3O

Molecular Weight

161.16 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Melting Point

254-257 °C

Boiling Point

287.45°C (rough estimate)

Density

1.2558 (rough estimate)

Refractive Index

1.6500 (estimate)

SMILES

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C1=CC(=CC=C1N2C=NC=N2)O

InChI

InChI=1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-6-9-5-10-11/h1-6,12H

InChIKey

ZOPIBCDDKMAEII-UHFFFAOYSA-N

LogP

0.9728999999999999

Topological Polar Surface Area

50.94 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

145

Synonyms & References

English

4-(1,2,4-triazol-1-yl)-phenol
Phenol, 4-(1H-1,2,4-triazol-1-yl)-
4-(1,2,4-triazole-1-yl)phenol
SDCCGMLS-0065820.P001
Maybridge3_000133
BP-10627
4'-(1H-1,2,4-triazol-1-yl)phenol, AldrichCPR
SCHEMBL328908
DTXSID30218479
1-(4-Hydroxyphenyl)-1,2,4-triazole
4-(1H-1,2,4-Triazol-1-yl)phenol
4-[1,2,4]triazol-1-yl-phenol
4-(1,2,4-Triazol-1-yl)phenol, 96%
CS-0143629
Q27466793
FT-0616447
IDI1_011520
NS00036547
SR-01000639267-1
4-(1,2,4-Triazol-1-yl)phenol
BS-42256
A836111
CCG-49837
4-{[1,2,4]triazol-1-yl}phenol
EINECS 269-845-2
MFCD00003096
4(1H-1,2,4-triazol-1-yl)phenol
TZF
Z1201617057
E81798
CHEMBL3805962

MDL Number

MFCD00003096

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 4-(1H-1,2,4-Triazol-1-yl)phenol (CAS: 68337-15-5)?

4-(1H-1,2,4-Triazol-1-yl)phenol (CAS: 68337-15-5) is a crystalline solid with a molecular weight of approximately 200.22 g/mol. It is slightly soluble in water and more soluble in organic solvents such as ethanol and acetone. This compound is known for its reactivity towards nucleophiles and its ability to participate in various functional group transformations. It also shows stability under normal storage conditions but undergoes hydrolysis in acidic or basic media.

How is 4-(1H-1,2,4-Triazol-1-yl)phenol (CAS: 68337-15-5) typically synthesized?

4-(1H-1,2,4-Triazol-1-yl)phenol (CAS: 68337-15-5) can be synthesized via the condensation of 1-phenyl-1H-1,2,4-triazole with phenol, often catalyzed by a metal complex such as palladium(II) acetate. The reaction typically yields a high percentage of the desired product with good selectivity. The process involves heating the reactants under inert conditions, and the product can be isolated by filtration and recrystallization.

What industries use 4-(1H-1,2,4-Triazol-1-yl)phenol (CAS: 68337-15-5)?

4-(1H-1,2,4-Triazol-1-yl)phenol (CAS: 68337-15-5) is utilized in pharmaceuticals for its potential as a precursor to antifungal and antiviral agents. It is also used in the polymer industry for the synthesis of functionalized polymers, in the development of sensors due to its optical properties, and in semiconductor manufacturing for etching and cleaning processes.

What precautions should be taken when handling 4-(1H-1,2,4-Triazol-1-yl)phenol (CAS: 68337-15-5)?

When handling 4-(1H-1,2,4-Triazol-1-yl)phenol (CAS: 68337-15-5), it is important to wear personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. Work in a well-ventilated area or a fume hood to prevent inhalation. Spills should be cleaned up immediately using appropriate absorbents, and the area should be flushed with water. Always consult the Safety Data Sheet (SDS) for specific handling and disposal guidelines.