Cas no 1042815-12-2 (3-(3-fluorophenyl)butanoic acid)

3-(3-Fluorophenyl)butanoic acid is a fluorinated aromatic carboxylic acid derivative with the molecular formula C??H??FO?. This compound features a butanoic acid chain substituted with a 3-fluorophenyl group, making it a valuable intermediate in organic synthesis and pharmaceutical research. The fluorine substituent enhances its reactivity and potential for further functionalization, while the carboxylic acid group allows for versatile derivatization. Its structural properties make it useful in the development of bioactive molecules, particularly in medicinal chemistry for designing enzyme inhibitors or receptor modulators. The compound is characterized by its stability and compatibility with standard synthetic protocols, facilitating its incorporation into complex molecular frameworks.
3-(3-fluorophenyl)butanoic acid structure
1042815-12-2 structure
Product Name:3-(3-fluorophenyl)butanoic acid
CAS No:1042815-12-2
MF:C10H11FO2
MW:182.191546678543
CID:4569417
PubChem ID:16126157
Update Time:2025-06-14

3-(3-fluorophenyl)butanoic acid Chemical and Physical Properties

Names and Identifiers

    • 3-(3-fluorophenyl)butanoic acid
    • Inchi: 1S/C10H11FO2/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H,12,13)
    • InChI Key: CVFYWUHOFYTCNJ-UHFFFAOYSA-N
    • SMILES: CC(CC(=O)O)C1C=C(F)C=CC=1

Computed Properties

  • Exact Mass: 182.07430775g/mol
  • Monoisotopic Mass: 182.07430775g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 3
  • Complexity: 182
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.1
  • Topological Polar Surface Area: 37.3?2

Experimental Properties

  • Density: 1.2±0.1 g/cm3
  • Melting Point: Not available
  • Boiling Point: 271.9±15.0 °C at 760 mmHg
  • Flash Point: 118.3±20.4 °C
  • Vapor Pressure: 0.0±0.6 mmHg at 25°C

3-(3-fluorophenyl)butanoic acid Pricemore >>

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Additional information on 3-(3-fluorophenyl)butanoic acid

Comprehensive Overview of 3-(3-fluorophenyl)butanoic acid (CAS No. 1042815-12-2): Properties, Applications, and Industry Insights

3-(3-fluorophenyl)butanoic acid (CAS No. 1042815-12-2) is a fluorinated organic compound that has garnered significant attention in pharmaceutical and chemical research due to its unique structural properties. The presence of a fluorine atom on the phenyl ring enhances its metabolic stability and bioavailability, making it a valuable intermediate in drug discovery. Researchers and industry professionals frequently search for terms like "fluorophenyl derivatives", "butanoic acid applications", and "CAS 1042815-12-2 uses", reflecting the compound's relevance in modern chemistry.

The compound's molecular formula, C10H11FO2, and its carboxylic acid functional group contribute to its versatility in synthetic pathways. Recent studies highlight its role in developing non-steroidal anti-inflammatory drugs (NSAIDs) and central nervous system (CNS) therapeutics, aligning with the growing demand for precision medicine. Searches for "fluorinated drug intermediates" and "phenylbutanoic acid synthesis" underscore its industrial importance.

From an environmental perspective, 3-(3-fluorophenyl)butanoic acid is subject to scrutiny under green chemistry principles. Innovations in catalytic fluorination and solvent-free reactions have optimized its production, reducing waste and energy consumption. This aligns with trending queries like "sustainable fluorochemicals" and "eco-friendly synthesis methods", which dominate academic and industrial discussions.

Analytical techniques such as HPLC, NMR spectroscopy, and mass spectrometry are critical for characterizing CAS No. 1042815-12-2. The compound's melting point (≈85–87°C) and logP value (indicating moderate lipophilicity) are frequently cited in patent literature, addressing common search terms like "fluorophenylbutanoic acid solubility" and "CAS 1042815-12-2 purity analysis".

In the agrochemical sector, derivatives of 3-(3-fluorophenyl)butanoic acid are explored for their potential as plant growth regulators. This application resonates with searches for "fluorine in agriculture" and "novel agrochemical intermediates", reflecting the compound's cross-disciplinary utility. Regulatory compliance, particularly concerning REACH and FDA guidelines, is another hot topic tied to its commercialization.

Future research directions may focus on structure-activity relationships (SAR) to expand its therapeutic applications. The rise of AI-driven drug design has intensified interest in fluorinated building blocks like CAS No. 1042815-12-2, as seen in searches for "computational chemistry fluorophenyl compounds". Collaborative efforts between academia and industry continue to unlock its full potential.

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