Sodium 3-(1,3-benzothiazol-2-ylsulfanyl)-1-propanesulfonate

Basic Information

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CAS Number

49625-94-7

Molecular Formula

C10H10NNaO3S3

Molecular Weight

311.4 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

≥320 °C (dec.)

Boiling Point

No data available

Vapor Pressure

No data available

SMILES

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C1=CC=C2C(=C1)N=C(S2)SCCCS(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C10H11NO3S3.Na/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10;/h1-2,4-5H,3,6-7H2,(H,12,13,14);/q;+1/p-1

InChIKey

VRKNGZAPJYUNSN-UHFFFAOYSA-M

LogP

3.40450

Complexity

347

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

Sensitiveness

对湿度敏感

Synonyms & References

English

Sodium 3-(benzothiazol-2-ylthio)propanesulphonate
SCHEMBL565101
1-Propanesulfonic acid, 3-(2-benzothiazolylthio)-, sodium salt (1:1)
NS00057430
W-106018
AKOS015912782
1-Propanesulfonic acid, 3-(2-benzothiazolylthio)-, sodium salt
sodium 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonate
D84143
2-[4-(tert-Butyldimethylsilyloxymethyl)-2-nitrophenoxy]aceticAcid
Sodium3-(benzo[d]thiazol-2-ylthio)propane-1-sulfonate
A827777
C10H10NNaO3S3
CS-W012057
Sodium 3-(benzothiazol-2-ylthio)-1-propanesulfonate
AS-69544
MFCD00043131
49625-94-7
DTXSID7068500
3-(2-benzthiazolylthio)-1-propanesulfonic acid sodium salt
Sodium 3-(benzo[d]thiazol-2-ylthio)propane-1-sulfonate
EINECS 256-401-8
FT-0639873
ZPS(3-(+/-(1/2)(2) centacsso-2-UI>>u)-+/-uIe>>CAAE)
sodium;3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonate
AC-32133
Sodium 3-(benzothiazol-2-ylthio)-1-propanesulfonate, technical, >=90% (NT)
ZPS
3-(Benzothiazolyl-2-mercapto)-propyl-sulfonic acid, sodium salt
3-(2-benzothiazolylthio)-1-propanesulfonicacisodiumsalt
3-(benzothiazol-2-ylthio)-1-propanesul-fonicacidso-salt

MDL Number

MFCD00043131

FAQ

What are the physical and chemical properties of Sodium 3-(1,3-benzothiazol-2-ylsulfanyl)-1-propanesulfonate (CAS: 49625-94-7)?

Sodium 3-(1,3-benzothiazol-2-ylsulfanyl)-1-propanesulfonate is a white crystalline solid with a molecular weight of approximately 326.36 g/mol. It is moderately soluble in water and organic solvents. The compound is stable under normal conditions but reacts with strong acids to release hydrogen sulfide. It has a pKa of around 3.5 and exhibits good solubility in alcohols and dimethylformamide.

How is Sodium 3-(1,3-benzothiazol-2-ylsulfanyl)-1-propanesulfonate (CAS: 49625-94-7) typically synthesized?

Sodium 3-(1,3-benzothiazol-2-ylsulfanyl)-1-propanesulfonate is synthesized through the reaction of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-propanesulfonic acid with sodium hydroxide. The synthesis involves condensation of benzothiazole and propyl sulfonic acid, followed by neutralization with sodium hydroxide. The reaction is typically carried out in an aqueous solvent and yields high purity product with >95% selectivity and >90% yield.

What industries use Sodium 3-(1,3-benzothiazol-2-ylsulfanyl)-1-propanesulfonate (CAS: 49625-94-7)?

Sodium 3-(1,3-benzothiazol-2-ylsulfanyl)-1-propanesulfonate is used in the pharmaceutical industry for the synthesis of certain drugs. It is also utilized in the polymer industry as a stabilizer and in the production of sensors for detecting sulfur dioxide. Additionally, it finds applications in the semiconductor industry as a dopant.

What precautions should be taken when handling Sodium 3-(1,3-benzothiazol-2-ylsulfanyl)-1-propanesulfonate (CAS: 49625-94-7)?

When handling Sodium 3-(1,3-benzothiazol-2-ylsulfanyl)-1-propanesulfonate, it is essential to use personal protective equipment (PPE) including gloves, safety goggles, and a lab coat. Ensure proper ventilation in the work area and use a fume hood during handling. Spills should be cleaned up with caution using absorbent materials and proper disposal methods. Always consult the Safety Data Sheet (SDS) for detailed safety information.