4,4'-Biphenyldithiol - ≥98%(HPLC) , CAS No.6954-27-4

CAS: 6954-27-4 Cat. No.: B152760 Molecular Weight: 218.33 Beilstein Registry Number: 6(4)6655 EC Number: 230-136-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

Q27116019 | EINECS 230-136-8 | 4,4'-Biphenyldithiol | biphenyl-4,4'-dithiol | NSC38039 | NSC-38039 | 4,4'-Biphenylldithiol | (1,1'-Biphenyl)-4,4'-dithiol | B2285 | VRPKUXAKHIINGG-UHFFFAOYSA-N | 4,4'-Thiobiphenyl | DTXSID60219797 | Biphenyl-4,4'-dithiol, 9

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Q27116019 | EINECS 230-136-8 | 4, 4'-Biphenyldithiol | biphenyl-4, 4'-dithiol | NSC38039 | NSC-38039 | 4, 4'-Biphenylldithiol | (1, 1'-Biphenyl)-4, 4'-dithiol | B2285 | VRPKUXAKHIINGG-UHFFFAOYSA-N | 4, 4'-Thiobiphenyl | DTXSID60219797 | Biphenyl-4, 4'-dithiol, 9

Specifications & Purity

≥98%(HPLC)

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488185959
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185959
• Canonical Smiles: C1=CC(=CC=C1C2=CC=C(C=C2)S)S
• IUPAC Name: 4-(4-sulfanylphenyl)benzenethiol
• InChIKey: VRPKUXAKHIINGG-UHFFFAOYSA-N
• INCHI: 1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H
• Isomeric SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)S)S
• WGK Germany: 3
• Molecular Weight: 218.33
• Beilstein: 6(4)6655
• Reaxy-Rn: 2086977
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2086977&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Thiophenols Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Thiophenol - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• External Descriptors: dithiol - biphenyls

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

• Sensitivity: Air Sensitive
• Melt Point(°C): 183 °C
• Molecular Weight: 218.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 218.022 Da
• Monoisotopic Mass: 218.022 Da
• Topological Polar Surface Area: 2.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 145.000
• 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

References

1. Yijie Yang, Shun Yao, Ying Li, Yuanhang Wu, Chang Li, Congshu Hang, Hui Li.  (2025)  Orientation growth modulation of Mo-Doped Ni3S2 heterostructures utilizing Polysulfide as a sulfur source and in-situ intercalation for enhanced electrocatalytic performance.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2025.118946]