Cas no 51762-68-6 (3-(Phenylthio)phthalonitrile)

3-(Phenylthio)phthalonitrile is a specialized organic compound primarily used as a key intermediate in the synthesis of phthalocyanine derivatives and other advanced materials. Its structure, featuring a phenylthio group attached to a phthalonitrile core, enables versatile reactivity in polymerization and coordination chemistry. This compound is particularly valuable in the development of dyes, pigments, and functional materials due to its ability to form stable, conjugated systems. Its high purity and well-defined reactivity make it suitable for precise applications in optoelectronics and catalysis. The phenylthio moiety further enhances solubility and processability in organic solvents, facilitating its integration into complex synthetic pathways.
3-(Phenylthio)phthalonitrile structure
3-(Phenylthio)phthalonitrile structure
Product Name:3-(Phenylthio)phthalonitrile
CAS No:51762-68-6
MF:C14H8N2S
MW:236.291721343994
MDL:MFCD00187780
CID:935796
PubChem ID:616716
Update Time:2025-11-02

3-(Phenylthio)phthalonitrile Chemical and Physical Properties

Names and Identifiers

    • 3-(Phenylthio)phthalonitrile
    • 2,3-Dicyano diphenyl sulfide
    • 3-(phenylthio)-1,2-benzenedicarbonitrile
    • 3-phenylsulfanylbenzene-1,2-dicarbonitrile
    • 3-PHENYLSULFANYL-PHTHALONITRILE
    • 3-Thiophenoxyphthalodinitril
    • 51762-68-6
    • A7617
    • 3-phenyl-thiophthalodinitrile
    • 3-(Phenylthio)phthalonitrile, 97%
    • DTXSID50346960
    • 3-PHENYLSULFANYLPHTHALONITRILE
    • STL169073
    • C14H8N2S
    • DB-021740
    • AKOS003646340
    • SCHEMBL497284
    • CAUWFTZWRWFKAG-UHFFFAOYSA-N
    • MFCD00187780
    • 3-(Phenylsulfanyl)phthalonitrile #
    • 3-(phenylsulfanyl)benzene-1,2-dicarbonitrile
    • DTXCID10298032
    • MDL: MFCD00187780
    • Inchi: 1S/C14H8N2S/c15-9-11-5-4-8-14(13(11)10-16)17-12-6-2-1-3-7-12/h1-8H
    • InChI Key: CAUWFTZWRWFKAG-UHFFFAOYSA-N
    • SMILES: S(C1C=CC=CC=1)C1C=CC=C(C#N)C=1C#N

Computed Properties

  • Exact Mass: 236.04100
  • Monoisotopic Mass: 236.04081944g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 2
  • Complexity: 342
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 3.4
  • Topological Polar Surface Area: 72.9?2

Experimental Properties

  • Color/Form: solid
  • Melting Point: 115-118?°C(lit.)
  • PSA: 72.88000
  • LogP: 3.58116
  • Solubility: Not available

3-(Phenylthio)phthalonitrile Security Information

  • WGK Germany:3
  • Hazard Category Code: 20/21/22-36/37/38
  • Safety Instruction: S26; S36
  • Hazardous Material Identification: Xn
  • Risk Phrases:R20/21/22; R36/37/38

3-(Phenylthio)phthalonitrile Customs Data

  • HS CODE:2930909090
  • Customs Data:

    China Customs Code:

    2930909090

    Overview:

    2930909090. Other organic sulfur compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

3-(Phenylthio)phthalonitrile Pricemore >>

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Additional information on 3-(Phenylthio)phthalonitrile

3-(Phenylthio)phthalonitrile (CAS No. 51762-68-6): A Versatile Intermediate for Advanced Materials

3-(Phenylthio)phthalonitrile (CAS No. 51762-68-6) is a specialized organic compound that has gained significant attention in the field of advanced materials and chemical synthesis. This phthalonitrile derivative features a phenylthio group attached to the phthalonitrile core, making it a valuable intermediate for various high-performance applications. Its unique molecular structure combines the electron-withdrawing properties of the nitrile groups with the electron-donating characteristics of the phenylthio moiety, creating a compound with interesting electronic and optical properties.

The growing interest in 3-(Phenylthio)phthalonitrile applications stems from its role as a precursor in the synthesis of phthalocyanines, which are important pigments and functional materials. Researchers are particularly interested in how this compound can contribute to the development of organic semiconductors, a hot topic in materials science as the demand for flexible electronics continues to rise. The compound's ability to form stable coordination complexes also makes it relevant for catalysis research, another area receiving substantial attention in both academic and industrial settings.

From a synthetic chemistry perspective, 51762-68-6 compound offers several advantages. Its relatively straightforward synthesis from commercially available starting materials makes it accessible for various research applications. The presence of both the phthalonitrile core and phenylthio group allows for diverse chemical modifications, enabling the creation of tailored materials with specific properties. This versatility explains why searches for "3-(Phenylthio)phthalonitrile synthesis" and "phthalonitrile derivatives uses" have been increasing in scientific databases.

The thermal stability of 3-(Phenylthio)phthalonitrile makes it particularly suitable for high-temperature applications, a property that aligns well with current industry needs for more durable materials. In the context of the growing green chemistry movement, researchers are exploring how this compound can contribute to more sustainable material production processes. Its potential in energy storage applications is also being investigated, as the global focus on renewable energy solutions intensifies.

Quality control of CAS 51762-68-6 is crucial for its effective application. Analytical techniques such as HPLC, GC-MS, and NMR spectroscopy are typically employed to ensure purity and confirm molecular structure. The compound's characterization data, including melting point and spectroscopic properties, are well-documented in the literature, making it easier for researchers to work with this material. Recent publications have focused on optimizing the "purification of 3-(Phenylthio)phthalonitrile" to achieve higher yields and better performance in subsequent reactions.

In the materials science community, there's growing discussion about the "structure-property relationships of phthalonitrile derivatives," with 3-(Phenylthio)phthalonitrile serving as an important model compound. Its electronic properties are being studied in relation to emerging technologies like organic photovoltaics and molecular electronics. The compound's ability to form extended conjugated systems when incorporated into larger structures makes it particularly interesting for these applications.

Safety considerations for handling 3-(Phenylthio)phthalonitrile follow standard laboratory protocols for organic compounds. While not classified as hazardous under normal conditions, proper personal protective equipment should be used when working with this chemical. The increasing availability of high-purity 51762-68-6 from specialty chemical suppliers has facilitated its adoption in various research programs worldwide.

Looking forward, the applications of 3-(Phenylthio)phthalonitrile are expected to expand as research into advanced materials continues to grow. Its role in developing new functional materials for electronics, optics, and catalysis positions it as a compound of significant interest in both academic and industrial research. The compound's versatility and the growing body of research surrounding it suggest that phthalonitrile chemistry will remain an active area of investigation in the coming years.

For researchers interested in working with 3-(Phenylthio)phthalonitrile, recent studies have provided improved synthetic protocols and characterization data. The compound's relatively stable nature under various conditions makes it suitable for diverse experimental setups. As the scientific community continues to explore novel organic materials, compounds like 51762-68-6 will likely play increasingly important roles in technological advancements.

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