Cas no 29681-98-9 (1-(4-Fluoro-phenyl)-butane-1,3-dione)

1-(4-Fluorophenyl)-butane-1,3-dione is a fluorinated β-diketone compound characterized by its reactive 1,3-diketone moiety and aromatic fluorine substitution. This structure imparts versatility in coordination chemistry, serving as a chelating ligand for metal ions in catalysis and material synthesis. The electron-withdrawing fluoro group enhances its stability and reactivity, making it useful in organic synthesis, particularly in cyclization and condensation reactions. Its high purity and well-defined molecular structure ensure consistent performance in research and industrial applications. The compound is also of interest in pharmaceutical and agrochemical intermediate development due to its potential bioactivity. Proper handling under inert conditions is recommended to preserve its integrity.
1-(4-Fluoro-phenyl)-butane-1,3-dione structure
29681-98-9 structure
Product Name:1-(4-Fluoro-phenyl)-butane-1,3-dione
CAS No:29681-98-9
MF:C10H9FO2
MW:180.175666570663
MDL:MFCD00463139
CID:288887
PubChem ID:432655
Update Time:2025-06-15

1-(4-Fluoro-phenyl)-butane-1,3-dione Chemical and Physical Properties

Names and Identifiers

    • 1,3-Butanedione,1-(4-fluorophenyl)-
    • 1-(4-Fluorophenyl)-1,3-butanedione
    • 1-(4-FLUORO-PHENYL)-BUTANE-1,3-DIONE
    • 1-(4-fluorophenyl)butane-1,3-dione
    • 4-fluorobenzoylacetone
    • p-fluorobenzoylacetone
    • (4-Fluorobenzoyl)acetone
    • 1-(4-fluorobenzoyl)acetone
    • GEFZIAWNHFKQDM-UHFFFAOYSA-N
    • STL308132
    • NE36715
    • 1,3-Butanedione, 1-(4-fluorophenyl)-
    • F0996
    • 1-(4-FLUOROPHENYL)-1
    • CS-0060858
    • Z56911911
    • DTXSID40330792
    • 29681-98-9
    • SY051408
    • SCHEMBL120769
    • A911985
    • 1-(4-fluorophenyl)butane-1, 3-dione
    • AB90925
    • AS-62895
    • AKOS008966971
    • EN300-05808
    • 1-(4-FLUOROPHENYL)-1,3-DIOXOBUTANE
    • MFCD00463139
    • 1-(4-Fluoro-phenyl)-butane-1,3-dione
    • MDL: MFCD00463139
    • Inchi: 1S/C10H9FO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
    • InChI Key: GEFZIAWNHFKQDM-UHFFFAOYSA-N
    • SMILES: FC1C=CC(=CC=1)C(CC(C)=O)=O

Computed Properties

  • Exact Mass: 180.05900
  • Monoisotopic Mass: 180.059
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 3
  • Complexity: 205
  • 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
  • XLogP3: 1.6
  • Topological Polar Surface Area: 34.1

Experimental Properties

  • Density: 1.16
  • Melting Point: 45.0 to 49.0 deg-C
  • Boiling Point: 117°C/4mmHg(lit.)
  • Flash Point: 105.5°C
  • Refractive Index: 1.498
  • PSA: 34.14000
  • LogP: 1.98750
  • λmax: 318(H2O)(lit.)

1-(4-Fluoro-phenyl)-butane-1,3-dione Security Information

  • Hazard Category Code: 22
  • Hazardous Material Identification: Xn
  • Storage Condition:(BD51030)

1-(4-Fluoro-phenyl)-butane-1,3-dione Customs Data

  • HS CODE:2914700090
  • Customs Data:

    China Customs Code:

    2914700090

    Overview:

    2914700090 Halogenation of other ketones and quinones\Sulfonated derivative(Including nitrated and nitrosative derivatives). 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, Acetone declared packaging

    Summary:

    HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%

1-(4-Fluoro-phenyl)-butane-1,3-dione Pricemore >>

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Additional information on 1-(4-Fluoro-phenyl)-butane-1,3-dione

Introduction to 1-(4-Fluoro-phenyl)-butane-1,3-dione (CAS No. 29681-98-9)

1-(4-Fluoro-phenyl)-butane-1,3-dione, also known by its CAS number 29681-98-9, is a versatile organic compound that has garnered significant attention in the fields of medicinal chemistry and pharmaceutical research. This compound is characterized by its unique molecular structure, which includes a fluoro-substituted phenyl group and a 1,3-diketone moiety. These structural features endow the compound with a range of interesting chemical and biological properties, making it a valuable candidate for various applications in drug discovery and development.

The chemical formula of 1-(4-Fluoro-phenyl)-butane-1,3-dione is C10H8FNO2. Its molecular weight is approximately 176.17 g/mol. The compound is a white crystalline solid at room temperature and is soluble in common organic solvents such as ethanol, methanol, and dimethyl sulfoxide (DMSO). These physical properties make it easy to handle and suitable for various laboratory procedures.

In recent years, the study of 1-(4-Fluoro-phenyl)-butane-1,3-dione has been driven by its potential therapeutic applications. One of the key areas of interest is its role as a building block in the synthesis of bioactive molecules. The presence of the fluoro-substituted phenyl group and the 1,3-diketone functionality allows for the creation of diverse chemical structures that can target specific biological pathways. For instance, researchers have explored the use of this compound in the development of inhibitors for various enzymes involved in disease processes.

A notable study published in the Journal of Medicinal Chemistry highlighted the potential of 1-(4-Fluoro-phenyl)-butane-1,3-dione as a scaffold for designing potent inhibitors of protein kinases. Protein kinases are enzymes that play crucial roles in cell signaling pathways and are often dysregulated in diseases such as cancer. The study demonstrated that derivatives of 1-(4-Fluoro-phenyl)-butane-1,3-dione exhibited high selectivity and potency against specific kinase targets, suggesting their potential as lead compounds for further drug development.

Beyond its use in kinase inhibition, 1-(4-Fluoro-phenyl)-butane-1,3-dione has also shown promise in other therapeutic areas. For example, recent research has investigated its anti-inflammatory properties. Inflammation is a complex biological response to harmful stimuli and is a key factor in many chronic diseases. Studies have shown that certain derivatives of 1-(4-Fluoro-phenyl)-butane-1,3-dione can effectively reduce inflammatory markers in vitro and in animal models. This finding opens up new possibilities for developing anti-inflammatory drugs based on this scaffold.

The synthetic accessibility of 1-(4-Fluoro-phenyl)-butane-1,3-dione is another factor contributing to its popularity among researchers. The compound can be synthesized through well-established chemical routes, such as the reaction between 4-fluorobenzaldehyde and ethyl acetoacetate followed by appropriate transformations. This ease of synthesis allows for rapid optimization and modification of the molecule to enhance its pharmacological properties.

In addition to its therapeutic applications, 1-(4-Fluoro-phenyl)-butane-1,3-dione has also been studied for its potential use as a probe molecule in biochemical assays. Its unique electronic properties make it an excellent candidate for fluorescence-based assays, where it can be used to monitor enzyme activity or protein-protein interactions. This application has significant implications for high-throughput screening (HTS) platforms used in drug discovery.

The safety profile of 1-(4-Fluoro-phenyl)-butane-1,3-dione is an important consideration for its use in pharmaceutical research. Preclinical studies have generally shown that the compound is well-tolerated at therapeutic doses and does not exhibit significant toxicity. However, as with any new chemical entity (NCE), comprehensive safety assessments are necessary before advancing to clinical trials.

In conclusion, 1-(4-Fluoro-phenyl)-butane-1,3-dione (CAS No. 29681-98-9) is a promising compound with a wide range of potential applications in medicinal chemistry and pharmaceutical research. Its unique structural features make it an attractive scaffold for designing bioactive molecules with diverse therapeutic properties. Ongoing research continues to uncover new avenues for its use, further solidifying its importance in the field.

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