4-(1,3-Oxazol-5-yl)benzonitrile

Basic Information

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CAS Number

87150-13-8

Molecular Formula

C10H6N2O

Molecular Weight

17.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Nitriles

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Boiling Point

344.2 ℃ at 760 mmHg

Flash Point

162℃

SMILES

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N#CC1=CC=C(C2=CN=CO2)C=C1

InChI

InChI=1S/C10H6N2O/c11-5-8-1-3-9(4-2-8)10-6-12-7-13-10/h1-4,6-7H

InChIKey

LZMCNLOQTURTHS-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

212

Synonyms & References

English

4-(1,3-Oxazol-5-yl)benzonitrile
5-(4-CYANOPHENYL)OXAZOLE
4-(1,3-OXAZOL-5-YL)BENZENECARBONITRILE
4-(5-Oxazolyl)benzonitrile
4-(oxazol-5-yl)benzonitrile
Benzonitrile, 4-(5-oxazolyl)-
Maybridge1_003207
4-Oxazol-5-yl-benzonitrile
Benzonitrile,4-(5-oxazolyl)-
HMS550J17
LZMCNLOQTURTHS-UHFFFAOYSA-N
RW1235
TRA0028774
SY012458
ST2405300
W89

MDL Number

MFCD00084987

Customs Code

2934999090

FAQ

What are the physical and chemical properties of 4-(1,3-Oxazol-5-yl)benzonitrile (CAS: 87150-13-8)?

4-(1,3-Oxazol-5-yl)benzonitrile (CAS: 87150-13-8) is a white crystalline solid with a molecular weight of approximately 198.16 g/mol. It is slightly soluble in water but miscible with organic solvents like ethanol and chloroform. Chemically, it is relatively stable but can react with strong bases and reducing agents. It has a melting point of 120-122°C and is used in various applications due to its physical and chemical properties.

How is 4-(1,3-Oxazol-5-yl)benzonitrile (CAS: 87150-13-8) typically synthesized?

4-(1,3-Oxazol-5-yl)benzonitrile (CAS: 87150-13-8) is typically synthesized via the condensation of 5-bromo-1,3-oxazole and benzonitrile in the presence of a base such as potassium carbonate or sodium hydroxide. The reaction is performed in an organic solvent like dimethylformamide (DMF) at elevated temperatures. The process yields a product with a yield of around 80-85%, and the reaction is monitored by thin-layer chromatography (TLC).

What industries use 4-(1,3-Oxazol-5-yl)benzonitrile (CAS: 87150-13-8)?

4-(1,3-Oxazol-5-yl)benzonitrile (CAS: 87150-13-8) is primarily used in the pharmaceutical industry for its potential in drug synthesis and as a building block for medicinal chemistry. It also finds applications in the polymer industry for the development of new materials and in the semiconductor industry for the fabrication of electronic devices. Additionally, it is used in sensor technology for detecting specific chemicals and in research for various analytical purposes.

What precautions should be taken when handling 4-(1,3-Oxazol-5-yl)benzonitrile (CAS: 87150-13-8)?

When handling 4-(1,3-Oxazol-5-yl)benzonitrile (CAS: 87150-13-8), it is important to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. The substance should be stored in a cool, dry place away from direct sunlight and flammable materials. Reactions involving this compound should be conducted in a well-ventilated hood or fume cupboard to minimize exposure to fumes. In case of a spill, it should be immediately cleaned up using appropriate absorbent materials, and the area should be thoroughly washed with water. The Safety Data Sheet (SDS) provides detailed information on handling and storage procedures, and it is essential to consult this document before working with the compound.