1,3-Benzothiazole-6-carbonitrile

Basic Information

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CAS Number

58249-61-9

Molecular Formula

C8H4N2S

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

Melting Point

137-138℃

SMILES

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N#Cc1ccc2ncsc2c1

InChI

InChI=1S/C8H4N2S/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H

InChIKey

WYRRTJKOMZONQO-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

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

H331 Toxic if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

6-Cyanobenzothiazole
Benzothiazole-6-carbonitrile
1,3-benzothiazole-6-carbonitrile
6-Benzothiazolecarbonitrile

MDL Number

MFCD06659656

Customs Code

2934999090

FAQ

What are the physical and chemical properties of 1,3-Benzothiazole-6-carbonitrile (CAS: 58249-61-9)?

1,3-Benzothiazole-6-carbonitrile (CAS: 58249-61-9) is a white or light yellow crystalline solid with a molecular weight of approximately 215.21 g/mol. It is slightly soluble in water but more soluble in organic solvents like ethanol and acetone. Chemically, it is stable under normal conditions but can react with strong acids or bases. It is used as a precursor in the synthesis of other compounds and has limited reactivity with common reagents.

How is 1,3-Benzothiazole-6-carbonitrile (CAS: 58249-61-9) typically synthesized?

1,3-Benzothiazole-6-carbonitrile (CAS: 58249-61-9) is typically synthesized through the reaction of aniline and carbon dioxide in the presence of a Lewis acid catalyst, such as aluminum chloride. The process involves the formation of a nitrile group on the benzothiazole ring. This synthesis method provides good yields and high selectivity, making it a common approach in the chemical industry.

What industries use 1,3-Benzothiazole-6-carbonitrile (CAS: 58249-61-9)?

1,3-Benzothiazole-6-carbonitrile (CAS: 58249-61-9) is primarily used in the pharmaceutical industry as an intermediate in the synthesis of drugs. It also finds applications in the polymer industry for the development of new materials and as a component in sensors and semiconductors. Its unique chemical properties make it valuable in these diverse fields.

What precautions should be taken when handling 1,3-Benzothiazole-6-carbonitrile (CAS: 58249-61-9)?

When handling 1,3-Benzothiazole-6-carbonitrile (CAS: 58249-61-9), it is essential to wear appropriate personal protective equipment (PPE), including 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 using appropriate materials, and proper disposal methods should be followed. In case of accidental exposure, seek medical attention immediately and refer to the Safety Data Sheet (SDS) for detailed instructions.