structure of 3(2H)-Isothiazolone

3(2H)-Isothiazolone

CAS No.: 1003-07-2
M. Wt: 101.127
M. Fa: C3H3NOS
InChI Key: MGIYRDNGCNKGJU-UHFFFAOYSA-N
Appearance: White Solid

Names and Identifiers of 3(2H)-Isothiazolone

CAS Number

1003-07-2

EC Number

696-206-9

MDL Number

MFCD09834764

IUPAC Name

1,2-thiazol-3-one

InChI

InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)

InChIKey

MGIYRDNGCNKGJU-UHFFFAOYSA-N

Canonical SMILES

C1=CSNC1=O

UNII

E57JT172V7

UNSPSC Code

12352100

Physical and chemical properties of 3(2H)-Isothiazolone

Acidity coefficient

9.12±0.20(Predicted)

Boiling Point

86.3±23.0 °C at 760 mmHg

Density

1.4±0.1 g/cm3

Exact Mass

100.993530

Flash Point

6.0±22.6 °C

Index of Refraction

1.614

LogP

0.07

Melting Point

74-75 °C

Molecular Formula

C3H3NOS

Molecular Weight

101.127

PSA

61.10000

Solubility

Chloroform (Slightly), Ethyl Acetate (Slightly)

Storage condition

2-8°C

Vapour Pressure

59.6±0.2 mmHg at 25°C

Safety Information of 3(2H)-Isothiazolone

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 3(2H)-Isothiazolone

Isothiazol-3(2H)-one and its derivatives have diverse applications:

  • Biocides: Used extensively in personal care products, paints, and coatings to prevent microbial growth.
  • Industrial Preservatives: Effective in formulations for paper products and adhesives that require microbial control.
  • Agricultural Chemicals: Employed as fungicides and pesticides due to their antifungal properties.

Interaction Studies of 3(2H)-Isothiazolone

Research indicates that isothiazol-3(2H)-one can interact with various biological systems. Studies have shown that its derivatives may cause allergic reactions in some individuals, particularly with prolonged exposure. The American Contact Dermatitis Society has recognized methylisothiazolinone as a significant contact allergen, highlighting the need for careful consideration of its use in consumer products. Additionally, interactions with other chemicals may lead to toxic by-products or reduced efficacy.

Physical sample testing spectrum (NMR) of 3(2H)-Isothiazolone

Physical sample testing spectrum (NMR) of 3(2H)-Isothiazolone

Retrosynthesis analysis of 3(2H)-Isothiazolone

  • Route#1

    Cas:2682-21-5
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    Cas:1003-07-2

  • Route#2

    Cas:1668-10-6
    Cas:1003-07-2

  • Route#3

    Cas:1002-19-3
    Cas:1003-07-2