Isothiazolinones - mixture of CMI and MI,2.0-2.5% in water,PH：2.0-5.0 , CAS No.26172-55-4

CAS: 26172-55-4 Cat. No.: C183242 Molecular Weight: 149.6 EC Number: 247-500-7

GRADE & PURITY mixture of CMI and MI,2.0-2.5% in water,PH：2.0-5.0

Synonyms

Kathon CG 5243 | SCHEMBL111860 | 5-Chloro-2-methyl-3-isothiazolone (~90%) | 5-Chloro-2-methyl-4-isothiazolin-3-one, tech grade, >14% in water. CMI/MI >2.0 | Tox21_112689 | 5-CHLORO-2-METHYL-4-ISOTHIAZOLIN-3-ONE (ACTIVE INGREDIENT >14%, CMI/MI 2.5 - 4.0) |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Kathon CG 5243 | SCHEMBL111860 | 5-Chloro-2-methyl-3-isothiazolone (~90%) | 5-Chloro-2-methyl-4-isothiazolin-3-one, tech grade, >14% in water. CMI/MI >2.0 | Tox21_112689 | 5-CHLORO-2-METHYL-4-ISOTHIAZOLIN-3-ONE (ACTIVE INGREDIENT >14%, CMI/MI 2.5 - 4.0) |

Specifications & Purity

mixture of CMI and MI, 2.0-2.5% in water, PH：2.0-5.0

Biochemical and Physiological Mechanisms

PCAF histone acetyltransferase inhibitor (IC 50 = 2-3 μM). Antimicrobial. Active in vitro.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Names and Identifiers

• Pubchem Sid: 504753504
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753504
• Canonical Smiles: CN1C(=O)C=C(S1)Cl
• IUPAC Name: 5-chloro-2-methyl-1,2-thiazol-3-one
• InChIKey: DHNRXBZYEKSXIM-UHFFFAOYSA-N
• INCHI: 1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
• Isomeric SMILES: CN1C(=O)C=C(S1)Cl
• Alternate CAS: 2682-20-4
• Molecular Weight: 149.6
• Reaxy-Rn: 1210149
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1210149&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl chlorides
• Alternative Parents: Vinylogous halides Thiazoles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl chloride - Azole - Thiazole - Vinylogous halide - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group.
• External Descriptors: organochlorine compound - 1,2-thiazole

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 45 - 46°C
• Molecular Weight: 149.600 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 148.97 Da
• Monoisotopic Mass: 148.97 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 156.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Shifang Yang, Zexuan Zhang, Qianpeng Hou, Yunpeng Liu, Chi Gong.  (2024)  Preparation, characterisation and enhanced fungistatic properties of silicone rubber with different concentrations of CMIT/MIT.  High Voltage,      [PMID:] [10.1049/hve2.12473]