6-chloro-5-hydroxy-2H-1,3-benzoxathiol-2-one - ≥95% , CAS No.17631-05-9

CAS: 17631-05-9 Cat. No.: C948078 Molecular Weight: 202.620 EC Number: 996-014-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC2=C1SC(=O)O2)Cl)O
• IUPAC Name: 6-chloro-5-hydroxy-1,3-benzoxathiol-2-one
• InChIKey: FEBBRBNJALULIG-UHFFFAOYSA-N
• INCHI: 1S/C7H3ClO3S/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2,9H
• Molecular Weight: 202.620

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-2-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-2-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-2-unsubstituted benzenoids
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Organic thiocarbonic acid derivatives Oxacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Aryl halide - Aryl chloride - Heteroaromatic compound - Thiocarbonic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
• 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: 202.620 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 201.949 Da
• Monoisotopic Mass: 201.949 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 211.000
• 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