CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | Crystals from hexane |
|---|---|
| Boiling Point | Decomposes before boiling |
| Melting Point | 40-46 °C |
| Solubility | In water, 14 ppm at 25 °C |
| Density | 1.28 g/mL at 25 °C (melted and solidified) |
| Vapor Pressure | 7.4X10-6 mm Hg at 25 °C |
| LogP | log Kow = 2.8, also reported as 4.5 |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Decomposition | Hazardous decomposition products formed under fire conditions - Carbon oxides, nitrogen oxides (NOx), Sulfur oxides, Hydrogen chloride gas. |
| Other Experimental Properties | Technical product is reported as tan-to-brown waxy solid with pungent aromatic odor, MP 40-41 °C /technical 4,5-Dichloro-2-octyl-3-isothiazolone/ |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07  Environment GHS09 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H317:Sensitisation, Skin H319:Serious eye damage/eye irritation H410:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P272:Contaminated work clothing should not be allowed out of the workplace. P273:Avoid release to the environment. P280:Wear protective gloves/protective clothing/eye protection/face protection. P391:Collect spillage. Hazardous to the aquatic environment P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 282.2 g/mol |
|---|---|
| XLogP3 | 5.1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Exact Mass | 281.0407907 g/mol |
| Monoisotopic Mass | 281.0407907 g/mol |
| Topological Polar Surface Area | 45.6 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 281 |
| 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
4,5-dichloro-2-n-octyl-3(2H)-isothiazolone is a 1,2-thiazole that is 1,2-thiazol-3(2H)-one substituted by chloro groups at positions 4 and 5 and an octyl group at position 2. It is used as a fungicide. It has a role as an environmental contaminant, a xenobiotic and a fungicide. It is an organochlorine compound and a member of 1,2-thiazoles.