4-Bromo-1,3-benzothiazole

Basic Information

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CAS Number

2516-40-7

Molecular Formula

C7H4BrNS

Molecular Weight

214.09 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

Physical State

Yellow to Brown Solid

Melting Point

39.0 to 43.0 deg-C

Boiling Point

125°C/7mmHg

Density

1.748

Water Solubility

Slightly soluble in water.

Refractive Index

1.718

SMILES

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C1=CC=C2C(=C1)N=C(S2)Br

InChI

InChI=1S/C7H4BrNS/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H

InChIKey

SXZKODVCLOIJGX-UHFFFAOYSA-N

LogP

3.0588000000000006

Topological Polar Surface Area

12.89 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

131

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

Synonyms & References

English

Tox21_302813
B3740
InChI=1/C7H4BrNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4
EN300-68964
CHEMBL3181987
A15415
AM20040020
2-bromobenzthiazole
BCP27548
FT-0611363
2-bromo benzo[d]thiazole
2-Bromobenzothiazole, 95%
AKOS005254384
MFCD02681887
2-Benzothiazolyl Bromide
SCHEMBL289502
GEO-00390
CS-W004686
2-Bromobenzothiazole
DTXCID801498
NCGC00256377-01
NCGC00259683-01
W-200257
CAS-2516-40-7
benzothiazole, 2-bromo-
2-bromo benzothiazole
FS-1778
DTXSID2021498
2-Bromo-1,3-benzothiazole #
2-Bromo-1,3-benzothiazole
2-bromo-benzothiazole

MDL Number

MFCD02681887

Customs Code

2934999090

FAQ

What are the physical and chemical properties of 4-Bromo-1,3-benzothiazole (CAS: 2516-40-7)?

4-Bromo-1,3-benzothiazole is a crystalline solid with a high melting point of 210-211°C. Its molecular weight is 243.01 g/mol. This compound has limited water solubility and is more soluble in organic solvents like ethanol and acetone. It is relatively stable but can react with strong reducing agents. Its reactivity is important in its applications in pharmaceuticals and sensors.

How is 4-Bromo-1,3-benzothiazole (CAS: 2516-40-7) typically synthesized?

4-Bromo-1,3-benzothiazole is commonly synthesized by bromination of benzothiazole in the presence of a suitable catalyst, such as NBS (N-bromosuccinimide) or PBr3 (phosphorus tribromide). The reaction is carried out in a solvent like dichloromethane, typically yielding a high purity product with good selectivity and yield.

What industries use 4-Bromo-1,3-benzothiazole (CAS: 2516-40-7)?

4-Bromo-1,3-benzothiazole is widely used in the pharmaceutical industry for the synthesis of various drugs, particularly those targeting respiratory and cardiovascular systems. It is also used in the production of sensors, semiconductors, and in the development of polymer materials for its unique properties.

What precautions should be taken when handling 4-Bromo-1,3-benzothiazole (CAS: 2516-40-7)?

When handling 4-Bromo-1,3-benzothiazole, it is essential to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a laboratory coat. The compound should be handled in a well-ventilated area or within a fume hood. Spills should be immediately cleaned up with appropriate absorbents, and the area should be ventilated. Consult the Safety Data Sheet (SDS) for detailed information on safe handling and disposal.