3(2H)-Isothiazolone, 5-chloro-2-methyl-, hydrochloride (1:1) - ≥95% , CAS No.26530-03-0

CAS: 26530-03-0 Cat. No.: H1045653 EC Number: 247-760-1 PubChem CID: 117809

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C(=O)C=C(S1)Cl.Cl
• IUPAC Name: 5-chloro-2-methyl-1,2-thiazol-3-one;hydrochloride
• InChIKey: RGVYUPIYFIVQDS-UHFFFAOYSA-N
• INCHI: 1S/C4H4ClNOS.ClH/c1-6-4(7)2-3(5)8-6;/h2H,1H3;1H
• Isomeric SMILES: CN1C(=O)C=C(S1)Cl.Cl
• Alternate CAS: 26530-03-0,26172-55-4 (Parent)
• PubChem CID: 117809
• MeSH Entry Terms: 5-chloro-2-methyl-4-isothiazolin-3-one;5-chloro-2-methyl-4-isothiazolin-3-one hydrochloride;5-chloro-2-methylisothiazolin-3-one;5-chloro-N-methylisothiazolone;5243-K-Cg;methylchloro-isothiazolinone;methylchloroisothiazolinone

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 Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl chloride - Azole - Thiazole - Vinylogous halide - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrochloride - 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: Not available

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

• Molecular Weight: 186.060 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 184.947 Da
• Monoisotopic Mass: 184.947 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 9
• 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: 2

XLogP3