5-Chloro-3-phenyl-1,2,4-oxadiazole

Basic Information

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CAS Number

827-44-1

Molecular Formula

C8H5ClN2O

Molecular Weight

180.59 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

37-38 ºC

Density

1.328±0.06 g/cm3 (20 ºC 760 Torr),

Refractive Index

1.564

SMILES

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ClC1=NC(=NO1)C1=CC=CC=C1

InChI

InChI=1S/C8H5ClN2O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H

InChIKey

MOJYPXFSJLVCRN-UHFFFAOYSA-N

LogP

2.3900000000000006

Topological Polar Surface Area

38.92 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

5-Chloro-3-phenyl-1,2,4-oxadiazole
1,2,4-oxadiazole, 5-chloro-3-phenyl-
3-Phenyl-5-chlor-1,2,4-oxadiazol
3-phenyl-5-chloro-1,2,4-oxadiazole
5-Chlor-3-phenyl-1,2,4-oxadiazol
5-chloro-3-phenyl-1,2,4-oxadiazole(SALTDATA: FREE)
3-Phenyl-5-chloro-1,2,4-oxadiazole

MDL Number

MFCD09971531

Customs Code

2934999090

FAQ

What are the physical and chemical properties of 5-Chloro-3-phenyl-1,2,4-oxadiazole (CAS: 827-44-1)?

5-Chloro-3-phenyl-1,2,4-oxadiazole (CAS: 827-44-1) is a crystalline solid with a molecular weight of approximately 226.08 g/mol. It has a low solubility in water but is more soluble in organic solvents like ethanol and acetone. This compound is known for its chemical stability but can undergo hydrolysis under basic conditions. It reacts efficiently with reducing agents and has limited reactivity with other compounds under normal conditions.

How is 5-Chloro-3-phenyl-1,2,4-oxadiazole (CAS: 827-44-1) typically synthesized?

5-Chloro-3-phenyl-1,2,4-oxadiazole (CAS: 827-44-1) is commonly synthesized via the reaction of phenyl isothiocyanate with chloroacetyl chloride in the presence of a base like sodium hydroxide. This process yields the target compound with good selectivity and a yield of around 75-85%. The reaction is typically carried out in a solvent such as acetonitrile under reflux conditions.

What industries use 5-Chloro-3-phenyl-1,2,4-oxadiazole (CAS: 827-44-1)?

5-Chloro-3-phenyl-1,2,4-oxadiazole (CAS: 827-44-1) is utilized in various industries, including pharmaceuticals, polymers, and sensors. In the pharmaceutical sector, it serves as a key intermediate in the synthesis of certain drugs. In the polymer industry, it functions as a stabilizer or additive. Additionally, it is employed in the manufacture of sensors due to its chemical reactivity and sensing properties.

What precautions should be taken when handling 5-Chloro-3-phenyl-1,2,4-oxadiazole (CAS: 827-44-1)?

When handling 5-Chloro-3-phenyl-1,2,4-oxadiazole (CAS: 827-44-1), it is crucial 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 minimize exposure. Spills should be cleaned up immediately using appropriate absorbent materials. In case of eye contact, flush with water for at least 15 minutes. Always refer to the Safety Data Sheet (SDS) for detailed safety information and emergency procedures.