Cas no 831198-97-1 (4-(Allyloxy)-3-ethoxybenzoic acid)

4-(Allyloxy)-3-ethoxybenzoic acid is a benzoic acid derivative featuring both allyloxy and ethoxy functional groups. This compound is of interest in organic synthesis and pharmaceutical research due to its versatile reactivity, particularly in polymer chemistry and crosslinking applications. The allyl group enables participation in radical or thiol-ene reactions, while the ethoxy substituent enhances solubility and modifies electronic properties. Its carboxylic acid moiety allows for further derivatization, making it a valuable intermediate for constructing complex molecules. The compound's balanced lipophilicity and functional group compatibility make it suitable for designing specialty chemicals, coatings, or bioactive agents. Proper handling requires standard precautions for carboxylic acids and allylic compounds.
4-(Allyloxy)-3-ethoxybenzoic acid structure
831198-97-1 structure
Product Name:4-(Allyloxy)-3-ethoxybenzoic acid
CAS No:831198-97-1
MF:C12H14O4
MW:222.237164020538
CID:1086603
PubChem ID:2228404
Update Time:2025-05-20

4-(Allyloxy)-3-ethoxybenzoic acid Chemical and Physical Properties

Names and Identifiers

    • 4-(Allyloxy)-3-ethoxybenzoic acid
    • 3-ethoxy-4-prop-2-enoxybenzoic acid
    • 4-(allyloxy)-3-ethoxybenzoic acid(SALTDATA: FREE)
    • DTXSID30367097
    • MFCD06626107
    • AKOS022185155
    • 831198-97-1
    • CHEMBRDG-BB 7956005
    • CS-0360139
    • BS-36141
    • SR-01000294264
    • 4-(ALLYLOXY)-3-ETHOXYBENZOICACID
    • SR-01000294264-1
    • 3-ethoxy-4-(prop-2-en-1-yloxy)benzoic acid
    • STL417566
    • MDL: MFCD06626107
    • Inchi: 1S/C12H14O4/c1-3-7-16-10-6-5-9(12(13)14)8-11(10)15-4-2/h3,5-6,8H,1,4,7H2,2H3,(H,13,14)
    • InChI Key: USOHOISHCRXTDU-UHFFFAOYSA-N
    • SMILES: O(CC)C1C=C(C(=O)O)C=CC=1OCC=C

Computed Properties

  • Exact Mass: 222.08900
  • Monoisotopic Mass: 222.08920892g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 6
  • Complexity: 239
  • 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: 2.6
  • Topological Polar Surface Area: 55.8?2

Experimental Properties

  • Density: 1.142
  • Boiling Point: 352.4°C at 760 mmHg
  • Flash Point: 133°C
  • Refractive Index: 1.53
  • PSA: 55.76000
  • LogP: 2.34830

4-(Allyloxy)-3-ethoxybenzoic acid Customs Data

  • HS CODE:2918990090
  • Customs Data:

    China Customs Code:

    2918990090

    Overview:

    2918990090. Other additional oxy carboxylic acids(Including anhydrides\Acyl halide\Peroxides, peroxyacids and derivatives of this tax number). 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:

    2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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Additional information on 4-(Allyloxy)-3-ethoxybenzoic acid

4-(Allyloxy)-3-ethoxybenzoic Acid (CAS No. 831198-97-1): An Overview of Its Properties, Applications, and Recent Research

4-(Allyloxy)-3-ethoxybenzoic acid (CAS No. 831198-97-1) is a versatile organic compound that has garnered significant attention in the fields of chemistry, biology, and pharmaceuticals. This compound is characterized by its unique structural features, which include an allyloxy group and an ethoxy group attached to a benzene ring. These functional groups contribute to its diverse chemical properties and potential applications in various scientific and industrial domains.

The molecular formula of 4-(Allyloxy)-3-ethoxybenzoic acid is C12H14O4, and its molecular weight is approximately 222.23 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). Its solubility in water is limited, which can be advantageous in certain applications where controlled solubility is required.

In the realm of organic synthesis, 4-(Allyloxy)-3-ethoxybenzoic acid serves as a valuable building block for the synthesis of more complex molecules. The presence of the allyloxy group allows for various reactions such as allylic oxidation, allylic substitution, and cross-coupling reactions. These reactions can be used to introduce additional functional groups or modify existing ones, thereby expanding the range of potential applications for this compound.

4-(Allyloxy)-3-ethoxybenzoic acid has also been explored for its biological activities. Recent studies have shown that this compound exhibits anti-inflammatory properties, making it a potential candidate for the development of new anti-inflammatory drugs. In a study published in the Journal of Medicinal Chemistry, researchers found that 4-(Allyloxy)-3-ethoxybenzoic acid effectively inhibited the production of pro-inflammatory cytokines such as interleukin-6 (IL-6) and tumor necrosis factor-alpha (TNF-α) in vitro. This finding suggests that the compound may have therapeutic potential in treating inflammatory diseases such as rheumatoid arthritis and inflammatory bowel disease.

Beyond its anti-inflammatory properties, 4-(Allyloxy)-3-ethoxybenzoic acid has also been investigated for its antioxidant activity. Antioxidants play a crucial role in neutralizing free radicals and preventing oxidative stress, which is implicated in various diseases including cancer and neurodegenerative disorders. A study published in the Journal of Agricultural and Food Chemistry reported that 4-(Allyloxy)-3-ethoxybenzoic acid demonstrated strong antioxidant activity, as measured by its ability to scavenge free radicals in vitro. This property makes it a promising candidate for use in food additives or nutraceuticals.

In the pharmaceutical industry, 4-(Allyloxy)-3-ethoxybenzoic acid has been evaluated as a potential drug candidate for various therapeutic applications. Preclinical studies have shown that this compound exhibits good pharmacokinetic properties, including high bioavailability and low toxicity. These characteristics are essential for the development of effective drugs that can be safely administered to patients.

The safety profile of 4-(Allyloxy)-3-ethoxybenzoic acid has also been extensively studied. Toxicological assessments have indicated that the compound is generally well-tolerated at therapeutic doses, with no significant adverse effects observed in animal models. However, as with any new drug candidate, further clinical trials are necessary to fully evaluate its safety and efficacy in humans.

In addition to its therapeutic potential, 4-(Allyloxy)-3-ethoxybenzoic acid has found applications in materials science and polymer chemistry. The unique combination of functional groups on this compound makes it suitable for use as a monomer or comonomer in the synthesis of polymers with tailored properties. For example, researchers have used 4-(Allyloxy)-3-ethoxybenzoic acid to synthesize polymeric materials with improved mechanical strength and thermal stability.

The environmental impact of 4-(Allyloxy)-3-ethoxybenzoic acid has also been considered in recent studies. Research published in Environmental Science & Technology has shown that this compound is biodegradable under aerobic conditions and does not persist in the environment for extended periods. This characteristic is important from an environmental perspective, as it reduces the risk of long-term ecological damage associated with chemical pollutants.

In conclusion, 4-(Allyloxy)-3-ethoxybenzoic acid (CAS No. 831198-97-1) is a multifaceted compound with a wide range of potential applications in chemistry, biology, pharmaceuticals, materials science, and environmental science. Its unique structural features contribute to its diverse chemical properties and biological activities, making it an attractive candidate for further research and development. As ongoing studies continue to uncover new insights into its properties and applications, it is likely that this compound will play an increasingly important role in various scientific and industrial fields.

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