Diphenyl sulfide - ≥98% , CAS No.139-66-2

CAS: 139-66-2 Cat. No.: D107044 Molecular Weight: 186.27 Beilstein Registry Number: 1907932 EC Number: 205-371-4

GRADE & PURITY ≥98%

Synonyms

AKOS000119955 | B5P3Y93MNR | Diphenyl sulfide | MFCD00003064 | UNII-B5P3Y93MNR | DTXCID6024383 | InChI=1/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10 | Sulfide, diphenyl | Diphenylthiamethane | phenylsulfanylbenzene | Diphenylsulfide | Tox21_302182 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS000119955 | B5P3Y93MNR | Diphenyl sulfide | MFCD00003064 | UNII-B5P3Y93MNR | DTXCID6024383 | InChI=1/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10 | Sulfide, diphenyl | Diphenylthiamethane | phenylsulfanylbenzene | Diphenylsulfide | Tox21_302182 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751730
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751730
• Canonical Smiles: C1=CC=C(C=C1)SC2=CC=CC=C2
• IUPAC Name: phenylsulfanylbenzene
• InChIKey: LTYMSROWYAPPGB-UHFFFAOYSA-N
• INCHI: 1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
• Isomeric SMILES: C1=CC=C(C=C1)SC2=CC=CC=C2
• WGK Germany: 3
• RTECS: SX2275000
• UN Number: 2810
• Molecular Weight: 186.27
• Beilstein: 1907932
• Reaxy-Rn: 1907932
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907932&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Polyphenyl thioethers Thiophenol ethers Sulfenyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Polyphenyl thioether - Thiophenol ether - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• External Descriptors: aryl sulfide

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ether, benzene, carbon disulphide.
• Refractive Index: 1.633
• Flash Point(°F): 258.8℉
• Flash Point(°C): 126°C
• Boil Point(°C): 296°C
• Melt Point(°C): -40°C
• Molecular Weight: 186.270 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 186.05 Da
• Monoisotopic Mass: 186.05 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 116.000
• 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

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3. Longwei Huang, Ke Zheng, Yuting Jin, Shaoqi Zhou.  (2023)  Chlorine-Resistant Loose Nanofiltration Membranes Fabricated via Interfacial Polymerization Using Sulfone Group-Containing Amine Monomer for Dye/Salt Separation.  Water,  15  (8): (1456).  [PMID:] [10.3390/w15081456]

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5. Yili Mao, Ke Du, Xiaofeng Xia, Zhiwei Gao, Qilin Xiao, Quan Shi, Yongge Sun.  (2025)  Determining carbon isotopic compositions of benzothiophenes and dibenzothiophenes in crude oils and potential geochemical implications.  ORGANIC GEOCHEMISTRY,      [PMID:] [10.1016/j.orggeochem.2025.104944]

6. Hongrui Zhang, Feng Xu, Xiang Zhou, Zhiquan Chen, Juncheng Jiang, Gang Fu, Lei Ni.  (2025)  Continuous Flow Synthesis and Kinetic Study of Diphenyl Sulfoxide in a Microreactor.  ORGANIC PROCESS RESEARCH & DEVELOPMENT,      [PMID:] [10.1021/acs.oprd.5c00018]

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