2682-20-4
Product Name:
2-Methyl-4-isothiazolin-3-one
Formula:
C4H5NOS
Synonyms:
2-Methyl-3(2H)-isothiazolone
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Liquid; NKRA |
|---|---|
| Color/Form | Colorless prisms |
| Boiling Point | BP: 93 °C at 0.03 mm Hg |
| Melting Point | 50-51 °C |
| Solubility | Solubility in: acetonitrile 78.6; methanol 79.1; hexane 2.371; xylenol 15.65 (g/100 mL) |
| Density | 1.35 g/mL at 25 °C |
| Vapor Pressure | 0.062 mm Hg at 25 °C |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Decomposition | When heated to decomposition it emits toxic vapors of SOx. |
| Dissociation Constants | Does not dissociate |
| Kovats Retention Index | 1431 |
| Other Experimental Properties | Dark brown (96.8% pure)[Table#8185] |
| Chemical Classes | Other Uses -> Biocides/Disinfectants |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Corrosion Corrosives GHS05  Skull and Crossbones Acute Toxicity GHS06  Environment GHS09 |
| GHS Hazard Statements |
H314:Skin corrosion/irritation H317:Sensitisation, Skin H330:Acute toxicity,inhalation H410:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P260:Do not breathe dust/fume/gas/mist/vapours/spray. P273:Avoid release to the environment. P280:Wear protective gloves/protective clothing/eye protection/face protection. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. 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 | 115.16 g/mol |
|---|---|
| XLogP3 | 0 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 115.00918496 g/mol |
| Monoisotopic Mass | 115.00918496 g/mol |
| Topological Polar Surface Area | 45.6 Ų |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Complexity | 121 |
| 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
Methylisothiazolinone is a 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product Kathon(TM). It has a role as an antifouling biocide, an antimicrobial agent and an antifungal agent.