3,6-Dichloro-1,2-benzenedithiol - ≥95% , CAS No.87314-49-6

CAS: 87314-49-6 Cat. No.: D358183 Molecular Weight: 211.13 EC Number: 625-028-6

GRADE & PURITY ≥95%

Synonyms

3,6-dichlorobenzene-1,2-dithiol | 3,6-Dichloro-1,2-benzenedithiol | 3 6-DICHLORO-1 2-BENZENEDITHIOL | FT-0777834 | SCHEMBL2159908 | AJCUDWCLDWDLNY-UHFFFAOYSA-N | 1,4-dichlorobenzene-5,6-dithiol;1,2-Benzenedithiol,3,6-dichloro | AKOS015889394 | 1,2-Benzene

Storage

Room temperature

Shipped In

Normal

Overview

3,6-Dichloro-1,2-benzenedithiol is a derivitized benzene compound.

Application：

3,6-Dichloro-1,2-benzenedithiol has been used as a ligand in thiolate complexes, and a series of homochalcogenide and mixed-chalcogenide ligand complexes.

Specifications

Synonyms

3, 6-dichlorobenzene-1, 2-dithiol | 3, 6-Dichloro-1, 2-benzenedithiol | 3 6-DICHLORO-1 2-BENZENEDITHIOL | FT-0777834 | SCHEMBL2159908 | AJCUDWCLDWDLNY-UHFFFAOYSA-N | 1, 4-dichlorobenzene-5, 6-dithiol;1, 2-Benzenedithiol, 3, 6-dichloro | AKOS015889394 | 1, 2-Benzene

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488194900
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194900
• Canonical Smiles: C1=CC(=C(C(=C1Cl)S)S)Cl
• IUPAC Name: 3,6-dichlorobenzene-1,2-dithiol
• InChIKey: AJCUDWCLDWDLNY-UHFFFAOYSA-N
• INCHI: 1S/C6H4Cl2S2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H
• Isomeric SMILES: C1=CC(=C(C(=C1Cl)S)S)Cl
• WGK Germany: 3
• Molecular Weight: 211.13
• Reaxy-Rn: 10154559
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10154559&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Thiophenols Aryl chlorides Thiols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - 1,4-dichlorobenzene - Aryl halide - Aryl chloride - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Refractive Index: n20D1.68 (Predicted)
• Boil Point(°C): 314.87° C at 760 mmHg (Predicted)
• Melt Point(°C): 58-60° C (lit.)
• Molecular Weight: 211.100 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 209.913 Da
• Monoisotopic Mass: 209.913 Da
• Topological Polar Surface Area: 2.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 106.000
• 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