3,4-Dichlorophenylthioethanol - ≥98% , CAS No.85053-06-1

CAS: 85053-06-1 Cat. No.: D960849 Summenformel: C₈H₈Cl₂OS Molekulargewicht: 223.11 PubChem CID: 2758205

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=C(C=C1SCCO)Cl)Cl
• IUPAC Name: 2-(3,4-dichlorophenyl)sulfanylethanol
• InChIKey: BWRURDYHPUVXMI-UHFFFAOYSA-N
• INCHI: 1S/C8H8Cl2OS/c9-7-2-1-6(5-8(7)10)12-4-3-11/h1-2,5,11H,3-4H2
• Isomere SMILES: C1=CC(=C(C=C1SCCO)Cl)Cl
• PubChem CID: 2758205
• Molekulargewicht: 223.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Ebene5 Chlorobenzenes
          • Ebene6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Aryl chlorides Sulfenyl compounds Primary alcohols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - 1,2-dichlorobenzene - Thiophenol ether - Alkylarylthioether - Aryl chloride - Aryl halide - Sulfenyl compound - Thioether - Organosulfur compound - Organooxygen compound - Organochloride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 223.120 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 221.967 Da
• Monoisotopic Mass: 221.967 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 134.000
• 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