2-[(3,5-Dichlorophenyl)sulfanyl]acetic acid - ≥95% , CAS No.17231-93-5

CAS: 17231-93-5 Cat. No.: D962737 Fórmula: C₈H₆Cl₂O₂S Peso molecular: 237.100

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C=C1Cl)Cl)SCC(=O)O
• IUPAC Name: 2-(3,5-dichlorophenyl)sulfanylacetic acid
• InChIKey: UBNOVSDQXAGDCH-UHFFFAOYSA-N
• INCHI: 1S/C8H6Cl2O2S/c9-5-1-6(10)3-7(2-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• Peso molecular: 237.100

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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