Cas no 24933-57-1 (Benzene,1-[(difluoromethyl)thio]-4-nitro-)

Benzene,1-[(difluoromethyl)thio]-4-nitro- is a fluorinated aromatic compound featuring a difluoromethylthio (-SCF?H) substituent and a nitro (-NO?) group at the para position. This structure imparts unique reactivity and electronic properties, making it valuable in synthetic chemistry, particularly in the development of pharmaceuticals, agrochemicals, and specialty materials. The difluoromethylthio moiety enhances metabolic stability and lipophilicity, while the nitro group serves as a versatile functional handle for further derivatization. Its well-defined reactivity profile allows for selective transformations, facilitating its use as a key intermediate in organofluorine chemistry. The compound is typically handled under controlled conditions due to its potential sensitivity.
Benzene,1-[(difluoromethyl)thio]-4-nitro- structure
24933-57-1 structure
Product Name:Benzene,1-[(difluoromethyl)thio]-4-nitro-
CAS No:24933-57-1
MF:C7H5F2NO2S
MW:205.18190741539
MDL:MFCD00804873
CID:241122
PubChem ID:4210036
Update Time:2025-11-02

Benzene,1-[(difluoromethyl)thio]-4-nitro- Chemical and Physical Properties

Names and Identifiers

    • Benzene,1-[(difluoromethyl)thio]-4-nitro-
    • 1-(difluoromethylsulfanyl)-4-nitrobenzene
    • 4-(DIFLUOROMETHYLTHIO)NITROBENZENE
    • (difluoromethyl)(4-nitrophenyl)sulfane
    • (difluoromethyl)(4-nitrophenyl)sulfide
    • 1-[(difluoromethyl)thio]-4-nitrobenzene
    • 1-difluoromethylsulfanyl-4-nitro-benzene
    • 4-nitro-1-(difluoro-methylthio)benzene
    • Difluormethyl-(4-nitrophenyl)-sulfid
    • p-Nitrophenyl-difluormethylsulfid
    • EN300-38959
    • FT-0638475
    • DTXSID10400875
    • Z276573106
    • AKOS004904204
    • W15667
    • A904669
    • MFCD00804873
    • OPMAJTTXWQKVIG-UHFFFAOYSA-N
    • 1-[(difluoromethyl)sulfanyl]-4-nitrobenzene
    • SCHEMBL10507357
    • AS-61895
    • SR-01000390197
    • 24933-57-1
    • C7H5F2NO2S
    • SR-01000390197-1
    • CS-0046961
    • 1-(Difluoromethylsulfanyl)-4-nitro-benzene
    • AH-034/11963131
    • DB-046584
    • Difluoromethyl 4-nitrophenyl sulfide
    • MDL: MFCD00804873
    • Inchi: 1S/C7H5F2NO2S/c8-7(9)13-6-3-1-5(2-4-6)10(11)12/h1-4,7H
    • InChI Key: OPMAJTTXWQKVIG-UHFFFAOYSA-N
    • SMILES: S(C(F)F)C1C=CC(=CC=1)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 205.00100
  • Monoisotopic Mass: 205.001
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 2
  • Complexity: 178
  • 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
  • Topological Polar Surface Area: 71.1A^2
  • XLogP3: 3.2

Experimental Properties

  • Density: 1.42
  • Boiling Point: 252.1°C at 760 mmHg
  • Flash Point: 106.3°C
  • Refractive Index: 1.548
  • PSA: 71.12000
  • LogP: 3.43270

Benzene,1-[(difluoromethyl)thio]-4-nitro- Security Information

Benzene,1-[(difluoromethyl)thio]-4-nitro- 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 Benzene,1-[(difluoromethyl)thio]-4-nitro-

Benzene,1-[(difluoromethyl)thio]-4-nitro- - A Versatile Compound in Pharmaceutical Research

Benzene,1-[(difluoromethyl)thio]-4-nitro-, with the chemical formula C6H3F2N2O2S, is a multifunctional aromatic compound that has garnered significant attention in pharmaceutical and medicinal chemistry research. This molecule features a benzene ring substituted with a nitro group at the 4-position and a thioether linkage connecting a difluoromethyl group to the aromatic ring. The structural complexity of this compound makes it a promising candidate for the development of novel therapeutic agents, particularly in the fields of anti-inflammatory and anticancer drug discovery.

Recent studies have highlighted the potential of Benzene,1-[(difluoromethyl)thio]-4-nitro- as a scaffold for designing molecules with enhanced biological activity. A 2023 publication in Journal of Medicinal Chemistry demonstrated that the nitro group at the 4-position plays a critical role in modulating the molecule's interaction with biological targets, such as protein kinases and inflammatory mediators. This finding aligns with the growing trend of incorporating nitroaromatic moieties into drug molecules to improve their pharmacokinetic properties and target specificity.

The thioether linkage in Benzene,1-[(difluoromethyl)thio]-4-nitro- is another key structural element that contributes to its unique reactivity. Research published in Organic & Biomolecular Chemistry in 2024 revealed that the difluoromethyl group enhances the molecule's stability by reducing metabolic degradation, a critical factor in drug development. This property is particularly valuable in the context of designing long-acting pharmaceuticals that require sustained release mechanisms.

One of the most intriguing aspects of Benzene,1-

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