1,3-Benzothiazole

Basic Information

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CAS Number

95-16-9

Molecular Formula

C7H5NS

Molecular Weight

135.19 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Melting Point

2 °C

Boiling Point

231 °C

Density

1.238 g/mL at 25 °C

Solubility

3g/l

Refractive Index

n20/D 1.642(lit.)

Vapor Pressure

34 mmHg ( 131 °C)

SMILES

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c1nc2ccccc2s1

InChI

InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

InChIKey

IOJUPLGTWVMSFF-UHFFFAOYSA-N

LogP

2.2963000000000005

Topological Polar Surface Area

12.89 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

105

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Hazard Class

Class 6.1 Class 6.1

Stability

Stable - regarded as highly persistent in the environment. Incompatible with strong oxidizing agents. Combustion products: nitrogen oxides, carbon monoxide, carbon dioxide, sulphur oxides.

Sensitiveness

photo-sensitive

Explosive Limit

0.9-8.2%(V)

Toxicity

LD50 i.v. in mice: 95±3 mg/kg (Domino)

Synonyms & References

English

Benzo[d]thiazole
1,3-BENZOTHIAZOLE
FEMA NUMBER 3256
FEMA 3256
BENZOTHIAZOLE
1-Thia-3-azaindene
Benzosulfonazole
Benzothiazol
(methylthio)benzothiazole
benzo[d][1,3]thiazole
benzthiazole
USAF EK-4812
Vangard BT
NSC 8040
1,3-Benzothiazole
Benzothiazole

MDL Number

MFCD00005775

Customs Code

2934200090

FAQ

What is 1,3-Benzothiazole (CAS: 95-16-9)?

1,3-Benzothiazole, with the CAS number 95-16-9, is a heterocyclic organic compound consisting of a benzene ring fused to a thiazole ring. It is a yellow crystalline solid with a characteristic aromatic odor. The compound is known for its stability and is commonly used in various chemical applications due to its versatile functional groups and reactivity.

What are the main uses of 1,3-Benzothiazole (CAS: 95-16-9)?

1,3-Benzothiazole (CAS: 95-16-9) is widely used in pharmaceuticals as a key intermediate in the synthesis of antifungal and antibiotic drugs. It also finds applications in the production of dyes, pesticides, and materials for optoelectronics. In research, it serves as a building block for developing new compounds with potential therapeutic or industrial benefits.

Is 1,3-Benzothiazole (CAS: 95-16-9) safe?

1,3-Benzothiazole (CAS: 95-16-9) is generally considered safe when handled properly. However, it may cause irritation to the skin, eyes, and respiratory system. Safety measures include wearing protective gloves, goggles, and a lab coat, and working in a well-ventilated area. It is important to follow standard chemical safety protocols and consult safety data sheets for detailed information.

How should 1,3-Benzothiazole (CAS: 95-16-9) be stored?

1,3-Benzothiazole (CAS: 95-16-9) should be stored in a cool, dry, and dark place, ideally at temperatures below 25°C. It is recommended to keep it in a sealed container to prevent moisture absorption and contamination. Avoid exposure to light and air to maintain its stability and prevent degradation over time.