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

CAS: 85053-06-1 Cat. No.: D960849 분자식: C₈H₈Cl₂OS 분자량: 223.11 PubChem CID: 2758205

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

순수함

≥98%

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: C1=CC(=C(C=C1SCCO)Cl)Cl
• PubChem CID: 2758205
• 분자량: 223.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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