5-Chloro-1,2-benzisothiazol-3(2H)-one - ≥97% , CAS No.4337-43-3

CAS: 4337-43-3 Cat. No.: C479077 Molecular Weight: 185.63 EC Number: 224-385-1

GRADE & PURITY ≥97%

Synonyms

EINECS 224-385-1 | AKOS006275900 | MFCD01659015 | EN300-1117688 | 5-Chlorobenzo[d]isothiazol-3-ol | UNII-EI9I6I0I4X | 5-Chloro-1,2-benzisothiazol-3(2H)-one, AldrichCPR | 5-CHLOROBENZOISOTHIAZOLINE-3-ONE | Q27277195 | 5-Chloro-1,2-benzisothiazol-3(2H)-one

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Application：

5-Chloro-1,2-benzisothiazol-3(2H)-one (cas# 4337-43-3) is a compound useful in organic synthesis. 

Specifications

Synonyms

EINECS 224-385-1 | AKOS006275900 | MFCD01659015 | EN300-1117688 | 5-Chlorobenzo[d]isothiazol-3-ol | UNII-EI9I6I0I4X | 5-Chloro-1, 2-benzisothiazol-3(2H)-one, AldrichCPR | 5-CHLOROBENZOISOTHIAZOLINE-3-ONE | Q27277195 | 5-Chloro-1, 2-benzisothiazol-3(2H)-one

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504755239
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755239
• Canonical Smiles: C1=CC2=C(C=C1Cl)C(=O)NS2
• IUPAC Name: 5-chloro-1,2-benzothiazol-3-one
• InChIKey: IYFOEVOXKZUQPJ-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)7(10)9-11-6/h1-3H,(H,9,10)
• Isomeric SMILES: C1=CC2=C(C=C1Cl)C(=O)NS2
• Molecular Weight: 185.63
• Reaxy-Rn: 135463
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=135463&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Aryl chlorides Thiazoles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Lactam - Azacycle - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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

• Solubility: DMSO, Methanol (Slightly, Heated, Sonicated)
• Melt Point(°C): >260°C (Subl.)
• Molecular Weight: 185.630 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 184.97 Da
• Monoisotopic Mass: 184.97 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 187.000
• 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