Cas no 79676-56-5 (2-(difluoromethyl)sulfanylbenzoic acid)

2-(Difluoromethyl)sulfanylbenzoic acid is a fluorinated aromatic compound characterized by the presence of a difluoromethylthio group (–SCF?H) at the ortho position relative to the carboxylic acid functionality. This structural motif imparts unique reactivity and physicochemical properties, making it a valuable intermediate in pharmaceutical and agrochemical synthesis. The difluoromethylthio group enhances metabolic stability and lipophilicity, which can be advantageous in the design of bioactive molecules. The benzoic acid moiety allows for further derivatization, facilitating its use in coupling reactions or as a building block for more complex structures. Its well-defined synthetic route and stability under standard conditions contribute to its utility in research and industrial applications.
2-(difluoromethyl)sulfanylbenzoic acid structure
79676-56-5 structure
Product Name:2-(difluoromethyl)sulfanylbenzoic acid
CAS No:79676-56-5
MF:C8H6F2O2S
MW:204.193848133087
MDL:MFCD01631518
CID:568401
PubChem ID:1988725
Update Time:2025-10-29

2-(difluoromethyl)sulfanylbenzoic acid Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,2-[(difluoromethyl)thio]-
    • 2-(difluoromethylsulfanyl)benzoic acid
    • 2-(DIFLUOROMETHYLTHIO)BENZOIC ACID
    • 2-[(Difluoromethyl)thio]benzoic acid
    • 2-(3-METHYLBENZOYL)OXAZOLE
    • HMS1780C14
    • 2-(difluoromethyl)sulfanylbenzoic acid
    • FS-1093
    • 2-(difluoromethylthio)benzoic acid, AldrichCPR
    • MFCD01631518
    • NCGC00342767-01
    • Z57046945
    • DTXSID20365800
    • EN300-11458
    • 2-((Difluoromethyl)thio)benzoic acid
    • F2167-4728
    • 2-[(difluoromethyl)sulfanyl]benzoic acid
    • FT-0608786
    • 2-(DIFLUOROMETHYLTHIO)BENZOICACID
    • AB01334227-02
    • SB85448
    • 2-((Difluoromethyl)thio)benzoicacid
    • A839736
    • JJFFRJTXRATUEE-UHFFFAOYSA-N
    • 79676-56-5
    • AKOS001081147
    • 2-[(Difluoromethyl)sulphanyl]benzoic acid
    • 2-[(Difluoromethyl)thio]benzoic acid, 2-Carboxyphenyl difluoromethyl sulphide
    • MDL: MFCD01631518
    • Inchi: 1S/C8H6F2O2S/c9-8(10)13-6-4-2-1-3-5(6)7(11)12/h1-4,8H,(H,11,12)
    • InChI Key: JJFFRJTXRATUEE-UHFFFAOYSA-N
    • SMILES: S(C(F)F)C1C=CC=CC=1C(=O)O

Computed Properties

  • Exact Mass: 204.00600
  • Monoisotopic Mass: 204.006
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 3
  • Complexity: 187
  • 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: 2.9
  • Topological Polar Surface Area: 62.6A^2

Experimental Properties

  • Color/Form: Solids
  • Density: 1.4±0.1 g/cm3
  • Melting Point: 150-152
  • Boiling Point: 260.8±40.0 °C at 760 mmHg
  • Flash Point: 111.5±27.3 °C
  • Refractive Index: 1.541
  • PSA: 62.60000
  • LogP: 2.69950
  • Sensitiveness: Stench
  • Solubility: Not determined
  • Vapor Pressure: 0.0±0.6 mmHg at 25°C

2-(difluoromethyl)sulfanylbenzoic acid Security Information

2-(difluoromethyl)sulfanylbenzoic acid 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%

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Additional information on 2-(difluoromethyl)sulfanylbenzoic acid

Comprehensive Overview of 2-(Difluoromethyl)sulfanylbenzoic Acid (CAS No. 79676-56-5): Properties, Applications, and Industry Insights

2-(Difluoromethyl)sulfanylbenzoic acid (CAS No. 79676-56-5) is a fluorinated aromatic carboxylic acid derivative with a unique molecular structure, combining a difluoromethylsulfanyl moiety with a benzoic acid backbone. This compound has garnered significant attention in pharmaceutical and agrochemical research due to its potential as a versatile building block for synthesizing bioactive molecules. The presence of both fluorine and sulfur atoms in its structure enhances its metabolic stability and lipophilicity, making it valuable for drug design and crop protection formulations.

In recent years, the demand for fluorinated compounds like 2-(difluoromethyl)sulfanylbenzoic acid has surged, driven by trends in green chemistry and sustainable synthesis. Researchers are increasingly exploring its role in developing enzyme inhibitors and antimicrobial agents, addressing global challenges such as antibiotic resistance. Its CAS number 79676-56-5 is frequently searched in scientific databases, reflecting its relevance in medicinal chemistry and material science.

The compound’s synthesis typically involves electrophilic fluorination or nucleophilic substitution reactions, with optimized protocols focusing on atom economy and low-waste production. Analytical techniques like NMR spectroscopy and HPLC-MS are critical for quality control, ensuring purity for high-value applications. Industry stakeholders often inquire about its solubility (moderate in polar organic solvents) and thermal stability (decomposes above 200°C), which are key for formulation development.

Beyond pharmaceuticals, 2-(difluoromethyl)sulfanylbenzoic acid is investigated for electronic materials, where its fluorine-sulfur synergy may improve charge transport in organic semiconductors. Startups and academic labs are patenting derivatives for OLEDs and lithium-ion battery additives, aligning with the renewable energy boom. This dual applicability positions it as a cross-industry innovation driver.

Environmental and regulatory considerations are paramount. While not classified as hazardous, its biodegradation pathways and ecotoxicity are under study to comply with REACH and FDA guidelines. Suppliers emphasize GMP-grade production to meet pharmaceutical standards, while cost-effective scaling methods remain a hot topic in process chemistry forums.

In summary, 2-(difluoromethyl)sulfanylbenzoic acid (CAS 79676-56-5) exemplifies the convergence of fluorine chemistry and functional materials. Its expanding role in drug discovery and clean energy technologies underscores its scientific and commercial value, making it a compound to watch in next-generation R&D.

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