| Typical physical and chemical properties | |
|---|---|
| Catalog Number | ACM2682204-1 |
| Product Name | 2-Methyl-4-isothiazolin-3-one |
| CAS | 2682-20-4 |
| Structure |  |
| Synonyms | Methylisothiazolinone |
| IUPAC Name | 2-Methyl-1,2-thiazol-3-one |
| Molecular Weight | 115.16 |
| Molecular Formula | C4H5NOS |
| Canonical SMILES | CN1C(=O)C=CS1 |
| InChI | InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3 |
| InChIKey | BEGLCMHJXHIJLR-UHFFFAOYSA-N |
| Melting Point | 254-256 °C |
| Purity | 99%+ |
| Density | 1.25 g/mL |
| Complexity | 121 |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 115.00918496 |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Monoisotopic Mass | 115.00918496 |
| Physical State | Light yellow or colourless liquid |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 45.6 Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| MSDS | Download MSDS |
| COA | Download COA |
| Spec Sheet | Download Spec Sheet |
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