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CS-W001157 4
Total: USD 88.00

1-Methyl-4-(methylsulfonyl)benzene

  • CAS No. 3185-99-7

  • Cat. No. CS-0117038
  • Molecule weight170.23
  • Purity≥98%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

1-Methyl-4-(methylsulfonyl)benzene|CS-0117038

Structure of 3185-99-7

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General Information

  • CAS No. 3185-99-7
  • Cat. No. CS-0117038
  • Purity ≥98%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₁₀O₂S
  • Molecular Weight 170.23
  • Synonym(s) P-methysulfonyltoluene
  • SMILES O=S(C1=CC=C(C)C=C1)(C)=O

Description

1-Methyl-4-(methylsulfonyl)benzene features a methylsulfonyl group that imparts strong electron-withdrawing character and enhanced solubility in polar solvents. This bench-stable aromatic compound integrates readily into synthetic routes requiring stable, functionalized aryl building blocks. The para-substitution pattern ensures minimal steric interference during coupling reactions.

Application

1-Methyl-4-(methylsulfonyl)benzene serves as a versatile aryl building block in medicinal chemistry and process development, offering a stable, bench-ready platform for Suzuki-Miyaura and other cross-coupling reactions. The methylsulfonyl group provides excellent electron-withdrawing character and functional group tolerance, enabling efficient derivatization while maintaining structural integrity during purification and scale-up.

Synthesis

  • Route1

    References

    • Yang, Chuanbo; Jin, Qingping; Zhang, Hua; Liao, Jian; Zhu, Jin; Yu, Bin; Deng, Jingen Green Chemistry, 2009 , vol. 11, # 9 p. 1401 - 1405
  • Route2

    References

    • Journal of the American Chemical Society, , vol. 129, # 29 p. 8940 - 8941
  • Route3

    References

    • Tetrahedron Letters, , vol. 41, # 27 p. 5233 - 5236

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS05,GHS07
Signal Word : Danger
UN#: 1759
Class : 8
Packing Group : Ⅲ
Hazard Statements : H302-H315-H318-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   34.14
  • LogP   1.39852
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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