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

Basic Information

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CAS Number

98581-86-3

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

285-286 ºC

Density

1.32

SMILES

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C1=CC(=CC=C1N2C=NN=C2)O

InChI

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

InChIKey

RIBPDWQKLGLSLS-UHFFFAOYSA-N

LogP

0.9728999999999999

Topological Polar Surface Area

50.94 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

139

Safety Information

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Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

AKOS000111502
98581-86-3
AMY36576
Phenol, 4-(4H-1,2,4-triazol-4-yl)-
4-(4H-1,2,4-triazol-4-yl)phenol
C16863
CS-0170187
YSWG399
4-(4-Hydroxyphenyl)-1,2,4-triazole
DTXSID80649436
BB 0246530
FT-0682528
EN300-1614013
MFCD11855617
BS-36531
4-(1,2,4-triazol-4-yl)phenol
4-[1,2,4]Triazol-4-yl-phenol
SCHEMBL1186988
4-(4H-1,2,4-Triazol-4-yl)phenol
4-(4H-1,2,4-triazol-4-yl)phenol(SALTDATA: FREE)
BB_SC-6378

MDL Number

MFCD11855617

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 4-(4H-1,2,4-Triazol-4-yl)phenol (CAS: 98581-86-3)?

4-(4H-1,2,4-Triazol-4-yl)phenol (CAS: 98581-86-3) is a white to off-white crystalline solid with a molecular weight of approximately 203.21 g/mol. It is slightly soluble in water but soluble in organic solvents like ethanol and acetone. The compound is known for its reactivity towards nucleophilic substitution and can undergo condensation reactions. It is stable under normal conditions but should be stored away from strong oxidizing agents and heat sources.

How is 4-(4H-1,2,4-Triazol-4-yl)phenol (CAS: 98581-86-3) typically synthesized?

4-(4H-1,2,4-Triazol-4-yl)phenol (CAS: 98581-86-3) is typically synthesized through a multistep process involving the condensation of 4-bromoacetophenone with azide followed by reduction and deprotection. Commonly used catalysts include palladium-based catalysts, and the reaction is carried out under mild conditions to ensure selectivity and yield. Detailed protocols can be found in the literature and can be adapted for industrial scale production.

What industries use 4-(4H-1,2,4-Triazol-4-yl)phenol (CAS: 98581-86-3)?

4-(4H-1,2,4-Triazol-4-yl)phenol (CAS: 98581-86-3) is primarily used in the pharmaceutical industry for the synthesis of drugs. It is also utilized in the development of polymers for advanced materials, sensors for detecting specific chemical species, and semiconductor applications. Its unique chemical properties make it a versatile compound in various high-tech industries.

What precautions should be taken when handling 4-(4H-1,2,4-Triazol-4-yl)phenol (CAS: 98581-86-3)?

When handling 4-(4H-1,2,4-Triazol-4-yl)phenol (CAS: 98581-86-3), proper personal protective equipment (PPE) such as gloves, safety goggles, and lab coats should be worn. The compound should be stored in a cool, dry place away from heat sources and strong oxidizing agents. Fume hoods should be used during handling to minimize exposure to vapors. In case of spill, neutralize any acids or bases present, use absorbent material, and dispose of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed information.