Potassium 6-chloro-1-benzothiophene-2-carboxylate - ≥95% , CAS No.1208973-92-5

CAS: 1208973-92-5 Cat. No.: P937637 Molecular Weight: 250.740

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Cl)SC(=C2)C(=O)[O-].[K+]
• IUPAC Name: potassium;6-chloro-1-benzothiophene-2-carboxylate
• InChIKey: BPOFAZHUGLFIJK-UHFFFAOYSA-M
• INCHI: 1S/C9H5ClO2S.K/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;/h1-4H,(H,11,12);/q;+1/p-1
• Molecular Weight: 250.740

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Thiophene carboxylic acids 2,3,5-trisubstituted thiophenes Benzenoids Aryl chlorides Heteroaromatic compounds Carboxylic acid salts Organic metal halides Carboxylic acids Organooxygen compounds Organochlorides Organic potassium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Aryl chloride - Aryl halide - Benzenoid - Thiophene - Heteroaromatic compound - Carboxylic acid salt - Organic alkali metal salt - Carboxylic acid - Carboxylic acid derivative - Organic metal halide - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organochloride - Organohalogen compound - Organic salt - Organic potassium salt - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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: 250.740 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 249.926 Da
• Monoisotopic Mass: 249.926 Da
• Topological Polar Surface Area: 68.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 227.000
• 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

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