(2,6-Dichlorophenylthio)Acetic Acid - ≥95% , CAS No.21248-45-3

CAS: 21248-45-3 Cat. No.: D1360625 Formula: C₈H₆O₂SCl₂ Peso molecolare: 237.1 Numero EC: 681-522-1 PubChem CID: 1810591

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1=CC(=C(C(=C1)Cl)SCC(=O)O)Cl
• IUPAC Name: 2-(2,6-dichlorophenyl)sulfanylacetic acid
• InChIKey: URNRRSJGOOTQBO-UHFFFAOYSA-N
• INCHI: 1S/C8H6Cl2O2S/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12)
• Isomeri SMILES: C1=CC(=C(C(=C1)Cl)SCC(=O)O)Cl
• PubChem CID: 1810591
• Peso molecolare: 237.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Aryl chlorides Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - 1,3-dichlorobenzene - Thiophenol ether - Alkylarylthioether - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organooxygen compound - Organosulfur compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 237.100 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 235.947 Da
• Monoisotopic Mass: 235.947 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 179.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 21248-45-3, the molecular formula is C8H6O2SCl2, and the molecular weight is 237.1 g/mol. InChIKey URNRRSJGOOTQBO-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.