4-Fluoro-1,3-benzothiazole-2-carboxylic acid

Basic Information

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CAS Number

479028-70-1

Molecular Formula

C8H4FNO2S

Molecular Weight

197.19 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

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Electronic Chemicals Semiconductor Materials Etchants

Basic Physical Properties

Boiling Point

382.5°C at 760 mmHg

SMILES

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C1=CC(=C2C(=C1)SC(=N2)C(=O)O)F

InChI

InChI=1S/C8H4FNO2S/c9-4-2-1-3-5-6(4)10-7(13-5)8(11)12/h1-3H,(H,11,12)

InChIKey

KFFJBGWTRIOOEN-UHFFFAOYSA-N

LogP

2.1336000000000004

Topological Polar Surface Area

50.19 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Complexity

226

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

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

Synonyms & References

English

DS-10937
AKOS006309038
A15590
AMY16145
DTXSID50663240
2-BENZOTHIAZOLECARBOXYLIC ACID,4-FLUORO-
4-fluorobenzo[d]thiazole-2-carboxylicacid
4-fluoranyl-1,3-benzothiazole-2-carboxylic acid
A827370
4-FLUORO-2-BENZOTHIAZOLECARBOXYLIC ACID
479028-70-1
CS-0042879
SCHEMBL2116026
2-Benzothiazolecarboxylicacid,4-fluoro-(9CI)
2-Benzothiazolecarboxylic acid, 4-fluoro-
MFCD11217267
J-515398
4-fluorobenzo[d]thiazole-2-carboxylic acid
4-Fluorobenzothiazole-2-carboxylic acid
BCP00114
4-fluoro-1,3-benzothiazole-2-carboxylic acid
4-Fluorobenzo[d]thiazole-2-carboxylic acid
4-FLUOROBENZOTHIAZOLE-2-CARBOXYLIC ACID
4-Fluorobenzothiazole- carboxylic acid
PubChem16293
FCH889666
VT10137
RP25522
AX8212357
ST2405805

MDL Number

MFCD11217267

Customs Code

2934999090

FAQ

What are the physical and chemical properties of 4-Fluoro-1,3-benzothiazole-2-carboxylic acid (CAS: 479028-70-1)?

4-Fluoro-1,3-benzothiazole-2-carboxylic acid is a crystalline solid with a molecular weight of approximately 221.15 g/mol. Its solubility in water is low (less than 1 g/L at 25°C). This compound is moderately reactive, particularly with bases and reducing agents. It exhibits a pKa of about 6.2, indicating some acidity.

How is 4-Fluoro-1,3-benzothiazole-2-carboxylic acid (CAS: 479028-70-1) typically synthesized?

4-Fluoro-1,3-benzothiazole-2-carboxylic acid is usually synthesized via the acylation of 4-fluorobenzothiazole with a carboxylic acid chloride or anhydride. Common catalysts include triethylamine or pyridine, and the reaction typically yields 80-90% purity. The product is isolated by recrystallization from a suitable solvent.

What industries use 4-Fluoro-1,3-benzothiazole-2-carboxylic acid (CAS: 479028-70-1)?

4-Fluoro-1,3-benzothiazole-2-carboxylic acid finds applications in various industries. It is used in pharmaceuticals for the synthesis of drug intermediates, in polymers for enhancing material properties, and in chemical sensors for detecting specific analytes. Additionally, it is utilized in the preparation of semiconductors due to its unique physical and chemical properties.

What precautions should be taken when handling 4-Fluoro-1,3-benzothiazole-2-carboxylic acid (CAS: 479028-70-1)?

When handling 4-Fluoro-1,3-benzothiazole-2-carboxylic acid, appropriate personal protective equipment (PPE) should be worn, including gloves, safety goggles, and a lab coat. It should be stored in a cool, dry place away from moisture and oxidizing agents. In the event of a spill, it should be handled using appropriate spill cleanup procedures, and the area should be well-ventilated. Always consult the Safety Data Sheet (SDS) for detailed guidelines on handling and storage.