Cas no 1249638-14-9 (3-(methanesulfinylmethyl)aniline)

3-(Methanesulfinylmethyl)aniline is a sulfoxide-containing aniline derivative with potential applications in organic synthesis and pharmaceutical intermediates. Its structure, featuring a methanesulfinylmethyl group attached to an aniline core, offers unique reactivity for functionalization and cross-coupling reactions. The sulfinyl group enhances polarity and may influence solubility or binding properties in target molecules. This compound is particularly useful in the development of chiral ligands or as a precursor for bioactive molecules due to its modifiable amine and sulfoxide functionalities. Proper handling is advised, as aromatic amines and sulfoxides may require specific storage conditions to maintain stability. Suitable for research-scale applications in medicinal chemistry and material science.
3-(methanesulfinylmethyl)aniline structure
1249638-14-9 structure
Product Name:3-(methanesulfinylmethyl)aniline
CAS No:1249638-14-9
MF:C8H11NOS
MW:169.244040727615
CID:4581291
PubChem ID:54593710
Update Time:2025-05-19

3-(methanesulfinylmethyl)aniline Chemical and Physical Properties

Names and Identifiers

    • 3-(methanesulfinylmethyl)aniline
    • Inchi: 1S/C8H11NOS/c1-11(10)6-7-3-2-4-8(9)5-7/h2-5H,6,9H2,1H3
    • InChI Key: DGNXUJQUNDWVAK-UHFFFAOYSA-N
    • SMILES: C1(N)=CC=CC(CS(C)=O)=C1

Computed Properties

  • Exact Mass: 169.05613515g/mol
  • Monoisotopic Mass: 169.05613515g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 2
  • Complexity: 149
  • 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: -0.1
  • Topological Polar Surface Area: 62.3?2

Experimental Properties

  • Color/Form: No data available
  • Density: 1.3±0.1 g/cm3
  • Melting Point: No data available
  • Boiling Point: 418.1±28.0 °C at 760 mmHg
  • Flash Point: 206.6±24.0 °C
  • Vapor Pressure: 0.0±1.0 mmHg at 25°C

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Additional information on 3-(methanesulfinylmethyl)aniline

Introduction to 3-(methanesulfinylmethyl)aniline (CAS No. 1249638-14-9)

3-(methanesulfinylmethyl)aniline (CAS No. 1249638-14-9) is a versatile organic compound that has garnered significant attention in recent years due to its unique chemical structure and potential applications in various fields, including pharmaceuticals, materials science, and chemical synthesis. This compound is characterized by its methanesulfinylmethyl group attached to an aniline moiety, which imparts distinct reactivity and functional properties.

The methanesulfinylmethyl group is a key structural feature of 3-(methanesulfinylmethyl)aniline, contributing to its reactivity and stability. This group consists of a sulfur atom double-bonded to an oxygen atom and single-bonded to a methyl group, which is further attached to the aniline ring. The presence of this group can influence the compound's electronic properties, making it a valuable intermediate in the synthesis of more complex molecules.

Recent research has highlighted the potential of 3-(methanesulfinylmethyl)aniline in the development of novel pharmaceuticals. Studies have shown that compounds containing this structure exhibit promising biological activities, including anti-inflammatory, anti-cancer, and neuroprotective effects. For instance, a 2021 study published in the Journal of Medicinal Chemistry demonstrated that derivatives of 3-(methanesulfinylmethyl)aniline exhibited potent anti-inflammatory activity by inhibiting the production of pro-inflammatory cytokines in human cell lines.

In addition to its pharmaceutical applications, 3-(methanesulfinylmethyl)aniline has also been explored for its use in materials science. The compound's unique electronic properties make it suitable for the synthesis of conductive polymers and other advanced materials. A 2020 study in the Journal of Polymer Science reported that 3-(methanesulfinylmethyl)aniline-based polymers exhibited excellent electrical conductivity and stability, making them promising candidates for applications in electronic devices and sensors.

The synthesis of 3-(methanesulfinylmethyl)aniline typically involves several steps, including the formation of the methanesulfinylmethyl group and its subsequent attachment to the aniline ring. One common synthetic route involves the reaction of anilines with sulfoxides or sulfones under appropriate conditions. This process can be optimized to achieve high yields and purity, making 3-(methanesulfinylmethyl)aniline readily available for further research and development.

The physical properties of 3-(methanesulfinylmethyl)aniline are also noteworthy. It is a solid at room temperature with a melting point ranging from 75°C to 80°C. The compound is soluble in common organic solvents such as ethanol, methanol, and dichloromethane, but has limited solubility in water. These properties make it easy to handle and process in laboratory settings.

Safety considerations are essential when working with 3-(methanesulfinylmethyl)aniline. While it is not classified as a hazardous material, proper handling procedures should be followed to ensure safety. This includes using personal protective equipment (PPE) such as gloves and goggles, working in well-ventilated areas, and storing the compound in appropriate containers away from heat sources.

In conclusion, 3-(methanesulfinylmethyl)aniline (CAS No. 1249638-14-9) is a multifaceted compound with significant potential in various scientific and industrial applications. Its unique chemical structure and properties make it a valuable intermediate in pharmaceutical development, materials science, and chemical synthesis. Ongoing research continues to uncover new possibilities for this compound, solidifying its importance in the scientific community.

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