2-methyl-2,3-dihydro-1,2-thiazol-3-one

• ChemBase ID: 128382
• Molecular Formular: C4H5NOS
• Molecular Mass: 115.1536
• Monoisotopic Mass: 115.00918479
• SMILES: O=c1ccsn1C
• Canonical SMILES: Cn1sccc1=O
• InChI: InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
• InChIKey: BEGLCMHJXHIJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2,3-dihydro-1,2-thiazol-3-one
• IUPAC Traditional name: methylisothiazolinone
• Synonyms: 2-Methyl-4-Isothiazolin-3-one; 2-Methyl-4-isothiazoline-3-one; 2-Methyl-4-isothiazolin-3-one; Methylisothiazolinone; 2-Methyl-3(2H)-isothiazolone; 2-Methyl-4-isothiazolin-3-one; 2-甲基-3(2H)-异噻唑啉酮; 2-甲基-4-异噻唑啉-3-酮

Database IDs

• CAS Number: 2682-20-4
• EC Number: 220-239-6
• MDL Number: MFCD01742315
• Beilstein Number: 606203
• PubChem SID: 162222690
• PubChem CID: 39800
• CHEBI ID: 53620
• Chemspider ID: 36393
• Unique Ingredient Identifier: 229D0E1QFA
• Wikipedia Title: Methylisothiazolinone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.23101588
• LogD (pH = 7.4): 0.23101588
• Log P: 0.23101588
• Molar Refractivity: 30.5103 cm^3
• Polarizability: 11.424361 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NX8157080
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-23-34-43-50
• Safety Statements: (S2) S26 S28 S36/37/39 S45 S60 S61; 26-36/37/39-45-60-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317-H331-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥94.0% (GC); ≥98.0% (GCF); 95%; 95+%
• Grade: analytical standard
• Impurities: ≤13.0% water (Karl Fischer); ≤5% water
• Empirical Formula (Hill Notation): C4H5NOS

DETAILS

Sigma Aldrich - 725765

Packaging
5, 25 g in glass bottle