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2634-33-5

2634-33-5 structural image
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
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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.

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