2634-33-5
Product Name:
1,2-Benzisothiazol-3(2H)-one
Formula:
C7H5NOS
Synonyms:
1-[2-(N,N-Diethylamino)ethyl]-2-(4-ethoxybenzyl)benzimidazole-5-isothiocyanate;Etonitazenyl isothiocyanate
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Liquid; NKRA |
|---|---|
| Color/Form | Off-white to yellowish solid |
| Boiling Point | 327.6 °C |
| Melting Point | 156.6 °C |
| Solubility | 21.7 [ug/mL] (The mean of the results at pH 7.4) |
| Density | 1.483 g/cu cm at 20 °C |
| Vapor Pressure | 2.78X10-6 mm Hg at 25 °C |
| LogP | log Kow = 0.76 at 30 °C and pH 7 |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Decomposition | When heated to decomposition it emits toxic vapors of NOx and SOx. |
| Chemical Classes | Other Uses -> Biocides/Disinfectants |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Corrosion Corrosives GHS05  Exclamation Mark Irritant GHS07  Environment GHS09 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H317:Sensitisation, Skin H318:Serious eye damage/eye irritation H400:Hazardous to the aquatic environment, acute hazard |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P273:Avoid release to the environment. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 151.19 g/mol |
|---|---|
| XLogP3 | 1.3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 151.00918496 g/mol |
| Monoisotopic Mass | 151.00918496 g/mol |
| Topological Polar Surface Area | 54.4 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 160 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Benzo[d]isothiazol-3-one is an organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion. It has a role as a disinfectant, a platelet aggregation inhibitor, an environmental contaminant, a xenobiotic, a drug allergen and a sensitiser. It is an organonitrogen heterocyclic compound and an organic heterobicyclic compound.