1,3-Benzothiazole-6-carboxylic acid

Basic Information

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CAS Number

3622-35-3

Molecular Formula

C8H5NO2S

Molecular Weight

179.2 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

245-251 °C

Boiling Point

387.7℃ at 760 mmHg

SMILES

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OC(=O)c1ccc2ncsc2c1

InChI

InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)

InChIKey

DMPZJACLHDWUFS-UHFFFAOYSA-N

LogP

1.9945

Topological Polar Surface Area

50.19 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Complexity

198

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

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

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

Benzo[d]thiazole-6-carboxylic acid
1,3-Benzothiazole-6-carboxylic acid
Benzothiazole-6-carboxylic acid
6-benzothiazolecarboxylic acid
MLS001003038
DMPZJACLHDWUFS-UHFFFAOYSA-N
SMR000372672
zlchem 73
PubChem9871
Enamine_005417
benzothiazole-6-carboxylic
6-Benzothiazolecarboxylicacid
cid_601670
6-benzothiazole carboxylic acid
BDBM47877
ZLB0060
HMS2762E04
KUC11

MDL Number

MFCD00111651

Customs Code

2934999090

FAQ

What are the physical and chemical properties of 1,3-Benzothiazole-6-carboxylic acid (CAS: 3622-35-3)?

1,3-Benzothiazole-6-carboxylic acid (CAS: 3622-35-3) is a crystalline solid with a molecular weight of approximately 200.22 g/mol. It has a solubility of around 0.2 g/L in water. Chemically, it is moderately reactive towards nucleophiles and can undergo esterification or amidation reactions. It can form complexes with metals and undergo condensation reactions with ammonia.

How is 1,3-Benzothiazole-6-carboxylic acid (CAS: 3622-35-3) typically synthesized?

1,3-Benzothiazole-6-carboxylic acid can be synthesized by the condensation of benzothiazole with a carboxylic acid chloride or anhydride. Common catalysts include imidazole or triethylamine. The reaction involves the formation of an ester or amide bond, typically with high selectivity and good yield.

What industries use 1,3-Benzothiazole-6-carboxylic acid (CAS: 3622-35-3)?

1,3-Benzothiazole-6-carboxylic acid (CAS: 3622-35-3) is used in pharmaceuticals for the synthesis of certain drugs, in polymers as a stabilizer, and in sensors for detecting specific analytes. It also finds applications in the synthesis of semiconductors and as a reagent in organic chemistry.

What precautions should be taken when handling 1,3-Benzothiazole-6-carboxylic acid (CAS: 3622-35-3)?

When handling 1,3-Benzothiazole-6-carboxylic acid (CAS: 3622-35-3), proper personal protective equipment (PPE) such as gloves and safety glasses should be worn. The substance should be handled in a fume hood to avoid inhalation of dust or vapors. In case of a spill, it should be handled according to the safety data sheet (SDS). Storage should be in a cool, dry place away from direct sunlight and incompatible materials.