1,2-Benzisothiazole-3-carboxylic acid

Basic Information

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CAS Number

40991-34-2

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

Boiling Point

279.7℃at760mmHg

SMILES

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C1=CC=C2C(=C1)C(=NS2)C(=O)O

InChI

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

InChIKey

KTORKRBAIRTBCP-UHFFFAOYSA-N

LogP

1.9945

Topological Polar Surface Area

50.19 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Complexity

198

Synonyms & References

English

1,2-Benzisothiazole-3-carboxylic acid
1,2-benzothiazole-3-carboxylic acid
1,2-benzoisothiazole-3-carboxylic acid
acido 1,2-benzisotiazol-3-ilcarbossilico
Acido 3-benzisotiazolcarbossilic
benzisothiazole-3-carboxylic acid
SY056904
ChemDiv3_012970
BENZO[D]ISOTHIAZOLE-3-CARBOXYLIC ACID
KTORKRBAIRTBCP-UHFFFAOYSA-N
benzo(d)isothiazole-3-carboxylic acid
AB09662
PS-18149
1,2-benzisothiazole-3-carboxylic acid, AldrichCPR
Acido 3-benzisotiazolcarbossilic [Italian]
1,2-benzisothiazol-3-ylcarboxylic acid
F8886-2549
3-Benzisothiazolecarboxylic acid
SCHEMBL260433
HMS1509N12
MFCD01658903
Z1198157386
DTXSID10193992
BRN 0136252
EN300-160657
2-27-00-00378 (Beilstein Handbook Reference)
AKOS006275899
1,2-BENZISOTHIAZOLE-3-CARBOXYLICACID
E73611
40991-34-2

MDL Number

MFCD01658903

Customs Code

2934999090

FAQ

What are the physical and chemical properties of 1,2-Benzisothiazole-3-carboxylic acid (CAS: 40991-34-2)?

1,2-Benzisothiazole-3-carboxylic acid is a crystalline solid with a molecular weight of approximately 201.23 g/mol. It has limited water solubility, with a solubility of about 2.5 g/L at 25°C. The compound is known for its reactivity, particularly in nucleophilic substitution reactions. It can form complexes with various metal ions and is used in analytical chemistry for its reactivity and selectivity.

How is 1,2-Benzisothiazole-3-carboxylic acid (CAS: 40991-34-2) typically synthesized?

1,2-Benzisothiazole-3-carboxylic acid is synthesized via the reaction of benzyl isothiocyanate with 1,2-benzenediol. This process typically requires a catalyst to enhance yield and selectivity. The reaction involves the substitution of the isothiocyanate group with a carboxylic acid group, resulting in a high-yield product with good purity.

What industries use 1,2-Benzisothiazole-3-carboxylic acid (CAS: 40991-34-2)?

1,2-Benzisothiazole-3-carboxylic acid is used in various industries due to its chemical reactivity. It is commonly employed in pharmaceuticals for the synthesis of drugs and intermediates, in polymers for stabilizing materials against degradation, and in sensors for detecting metal ions. Additionally, it is used in the semiconductor industry for its unique properties in chemical vapor deposition processes.

What precautions should be taken when handling 1,2-Benzisothiazole-3-carboxylic acid (CAS: 40991-34-2)?

When handling 1,2-Benzisothiazole-3-carboxylic acid, it is crucial to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Ensure to work in a well-ventilated area, such as a fume hood, to avoid inhalation of the vapors. Spills should be cleaned up using appropriate absorbent materials, and the area should be thoroughly washed. Always refer to the Safety Data Sheet (SDS) for detailed safety guidelines and emergency procedures.