2-Methyl-4-isothiazolin-3-one

• CAS: 2682-20-4
• Catalog Number: ACM2682204-1
• Category: Other Products
• Molecular Weight: 115.16
• Molecular Formula: C4H5NOS
• Synonyms: Methylisothiazolinone
• IUPAC Name: 2-Methyl-1,2-thiazol-3-one
• Canonical SMILES: CN1C(=O)C=CS1
• InChI: InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
• InChI Key: BEGLCMHJXHIJLR-UHFFFAOYSA-N
• Melting Point: 254-256 °C
• Density: 1.25 g/mL
• Active Content: 95%
• Complexity: 121
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Exact Mass: 115.00918496
• Formal Charge: 0
• Hazard Statements: N,C,T
• 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
• Safety Description: 60-61-36/37/39-26-24-45
• Supplemental Hazard Statements: H302-H314-H317-H331-H335-H400
• Symbol: GHS05,GHS06,GHS09
• Topological Polar Surface Area: 45.6 Ų
• Undefined Atom Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0

Custom Q&A

What is the molecular formula of 2-Methyl-4-isothiazolin-3-one?

The molecular formula is C4H5NOS.

What is the IUPAC name of 2-Methyl-4-isothiazolin-3-one?

The IUPAC name is 2-Methyl-1,2-thiazol-3-one.

What is the CAS number of 2-Methyl-4-isothiazolin-3-one?

The CAS number is 2682-20-4.

What is the purity of 2-Methyl-4-isothiazolin-3-one?

The purity is 99%+.

What is the density of 2-Methyl-4-isothiazolin-3-one?

The density is 1.25 g/mL.

What is the physical state of 2-Methyl-4-isothiazolin-3-one?

The physical state is a light yellow or colorless liquid.

What is the melting point of 2-Methyl-4-isothiazolin-3-one?

The melting point is 254-256 °C.

What are some typical applications of 2-Methyl-4-isothiazolin-3-one?

It is used as an antimicrobial agent, antibacterial agent, and preservative.

What is the molecular weight of 2-Methyl-4-isothiazolin-3-one?

The molecular weight is 115.16.

What is the InChI Key of 2-Methyl-4-isothiazolin-3-one?

The InChI Key is BEGLCMHJXHIJLR-UHFFFAOYSA-N.

Synthetic Use

Upstream Synthesis Route 1

• 999-72-4

• 26172-55-4
• 2682-20-4

Reference: [1] Tetrahedron, 2003, vol. 59, # 47, p. 9399 - 9408

Upstream Synthesis Route 2

• 999-72-4

• 26172-55-4
• 26542-23-4
• 2682-20-4

Reference: [1] Tetrahedron, 2003, vol. 59, # 47, p. 9399 - 9408

Upstream Synthesis Route 3

• 999-72-4

• 26172-55-4
• 2682-20-4

Reference: [1]Tetrahedron,2003,vol. 59,p. 9399 - 9408

Upstream Synthesis Route 4

• 999-72-4

• 26172-55-4
• 26542-23-4
• 2682-20-4

Reference: [1]Tetrahedron,2003,vol. 59,p. 9399 - 9408