Cas no 261762-50-9 (2-Chloro-3,6-difluorophenol)

2-Chloro-3,6-difluorophenol is a fluorinated phenolic compound with the molecular formula C?H?ClF?O. This halogenated derivative is characterized by its chloro and fluoro substituents at the 2, 3, and 6 positions, which enhance its reactivity and utility in organic synthesis. It serves as a versatile intermediate in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals, where its electron-withdrawing groups facilitate further functionalization. The compound's stability and distinct substitution pattern make it valuable for constructing complex aromatic frameworks. Its purity and consistent performance are critical for applications requiring precise chemical transformations. Proper handling is advised due to its potential reactivity.
2-Chloro-3,6-difluorophenol structure
2-Chloro-3,6-difluorophenol structure
Product Name:2-Chloro-3,6-difluorophenol
CAS No:261762-50-9
MF:C6H3ClF2O
MW:164.537227869034
MDL:MFCD01631450
CID:92586
PubChem ID:2773561
Update Time:2025-06-15

2-Chloro-3,6-difluorophenol Chemical and Physical Properties

Names and Identifiers

    • 2-Chloro-3,6-difluorophenol
    • 2-Chloro-3,6-difluoro-phenol
    • 2-CHLORO-3,6-DIFLUOROPHENOL 97
    • 2-chloro-3,6-fluorophenol
    • 2-chloro-3,6-difluorphenol
    • AC-25969
    • J-016302
    • SCHEMBL66253
    • 261762-50-9
    • 2-chloro-3, 6-difluorophenol
    • IXIZSAAJTPZUBU-UHFFFAOYSA-N
    • EN300-1968114
    • DTXSID40378553
    • AKOS005255892
    • PS-10216
    • E89584
    • 2-Choro-3,6-difluorophenol
    • FT-0657080
    • CS-0193515
    • A19900
    • MFCD01631450
    • 2-Chloro-3,6-difluorophenol, >=98.0% (GC)
    • Phenol, 2-chloro-3,6-difluoro-
    • DB-067554
    • MDL: MFCD01631450
    • Inchi: 1S/C6H3ClF2O/c7-5-3(8)1-2-4(9)6(5)10/h1-2,10H
    • InChI Key: IXIZSAAJTPZUBU-UHFFFAOYSA-N
    • SMILES: ClC1C(=CC=C(C=1O)F)F

Computed Properties

  • Exact Mass: 163.98400
  • Monoisotopic Mass: 163.984
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 0
  • Complexity: 122
  • 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: 3
  • XLogP3: 2.4
  • Topological Polar Surface Area: 20.2A^2

Experimental Properties

  • Color/Form: White crystals with an odor similar to phenol
  • Density: 1.520±0.06 g/cm3 (20 oC 760 Torr),
  • Melting Point: 52-56°C
  • Boiling Point: 171.7±35.0 oC (760 Torr),
  • Flash Point: 57.6±25.9 oC,
  • Refractive Index: 1.522
  • Solubility: Very slightly soluble (0.18 g/l) (25 o C),
  • PSA: 20.23000
  • LogP: 2.32380
  • Solubility: Insoluble in water

2-Chloro-3,6-difluorophenol Security Information

2-Chloro-3,6-difluorophenol Customs Data

  • HS CODE:2908199090
  • Customs Data:

    China Customs Code:

    2908199090

    Overview:

    HS:2908199090 Derivatives of other phenols and phenolic alcohols containing only halogen substituents and their salts VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:5.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    HS: 2908199090. derivatives of polyphenols or phenol-alcohols containing only halogen substituents and their salts. VAT:17.0%. tax rebate rate:9.0%. supervision conditions:None. MFN tariff:5.5%. general tariff:30.0%

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Additional information on 2-Chloro-3,6-difluorophenol

Introduction to 2-Chloro-3,6-difluorophenol (CAS No: 261762-50-9)

2-Chloro-3,6-difluorophenol, identified by its Chemical Abstracts Service (CAS) number 261762-50-9, is a fluorinated aromatic compound that has garnered significant attention in the field of medicinal chemistry and materials science. This compound, characterized by its chloro and fluoro substituents on a phenolic backbone, exhibits unique electronic and steric properties that make it a valuable intermediate in the synthesis of various pharmacologically active molecules.

The structural features of 2-Chloro-3,6-difluorophenol contribute to its reactivity and potential applications. The presence of two fluorine atoms at the 3 and 6 positions introduces electron-withdrawing effects, which can modulate the electronic properties of the aromatic ring. This modulation is particularly useful in designing molecules with enhanced binding affinity to biological targets. Additionally, the chloro group at the 2-position provides a handle for further functionalization, enabling the construction of more complex molecular architectures.

In recent years, there has been growing interest in fluorinated compounds due to their favorable pharmacokinetic properties and improved metabolic stability. 2-Chloro-3,6-difluorophenol is no exception and has been explored in several research studies as a building block for drug discovery. Its ability to serve as a precursor in the synthesis of heterocyclic compounds has made it a topic of interest for medicinal chemists aiming to develop novel therapeutic agents.

One of the most compelling aspects of 2-Chloro-3,6-difluorophenol is its role in the development of antimicrobial agents. Fluorinated phenols have demonstrated efficacy against a range of bacterial and fungal pathogens due to their ability to disrupt essential biological processes. The electron-withdrawing nature of the fluorine atoms enhances the lipophilicity of the molecule, improving its cell membrane penetration. This property is particularly relevant in the context of drug design, where achieving optimal bioavailability is crucial.

Recent studies have highlighted the potential of 2-Chloro-3,6-difluorophenol in the synthesis of kinase inhibitors. Kinases are enzymes that play a critical role in many cellular signaling pathways, and their dysregulation is associated with various diseases, including cancer. By incorporating 2-Chloro-3,6-difluorophenol into kinase inhibitor structures, researchers have been able to develop compounds with improved selectivity and potency. The fluorine atoms enhance binding interactions with the kinase active site, while the chloro group allows for further derivatization to optimize pharmacological properties.

The compound's utility extends beyond pharmaceutical applications. In materials science, 2-Chloro-3,6-difluorophenol has been investigated for its potential use in organic electronics. Fluorinated aromatic compounds are known for their high charge carrier mobility, making them suitable for use in organic light-emitting diodes (OLEDs) and field-effect transistors (OFETs). The electron-withdrawing effects introduced by the fluorine atoms improve charge transport properties, leading to more efficient electronic devices.

The synthesis of 2-Chloro-3,6-difluorophenol typically involves multi-step reactions that require careful optimization to ensure high yield and purity. Common synthetic routes include halogenation reactions on a precursor phenol followed by selective functionalization. Advances in catalytic methods have enabled more efficient and sustainable synthetic pathways, reducing waste and improving overall process economics.

In conclusion,2-Chloro-3,6-difluorophenol (CAS No: 261762-50-9) is a versatile compound with significant potential in both pharmaceuticals and materials science. Its unique structural features make it an attractive candidate for further development as a building block for drug discovery and as an active component in advanced materials. As research continues to uncover new applications for fluorinated compounds,2-Chloro-3,6-difluorophenol is likely to remain a key player in these fields.

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