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CS-W001157 4
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4-Fluoro-2-methylthiophenol

  • CAS No. 845823-04-3

  • Cat. No. CS-0153180
  • Purity≥96%
  • MDL No.MFCD06201800

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

4-Fluoro-2-methylthiophenol|CS-0153180

Structure of 845823-04-3

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General Information

  • CAS No. 845823-04-3
  • Cat. No. CS-0153180
  • Purity ≥96%
  • MDL No. MFCD06201800
  • Storage 4°C, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₇FS
  • Molecular Weight 142.19
  • Synonym(s) 5-Fluoro-2-thiotoluene, 4-Fluoro-2-methylbenzenethiol
  • SMILES CC1=CC(=CC=C1S)F

Description

4-Fluoro-2-methylthiophenol features a fluorine substituent at the para position and a methylthio group at the ortho position relative to the phenolic hydroxyl, delivering enhanced electron-withdrawing character and improved metabolic stability. This configuration enables selective coupling in cross-coupling reactions and facilitates incorporation into bioactive scaffolds requiring precise electronic tuning.

Application

4-Fluoro-2-methylthiophenol serves as a valuable building block in medicinal chemistry, enabling the synthesis of fluorinated heterocycles and bioactive scaffolds. Its ortho-methylthio group facilitates directed metalation and subsequent functionalization, while the fluorine substituent enhances metabolic stability and modulates electronic properties. The compound exhibits good bench stability and compatibility with standard coupling reactions, simplifying purification and integration into multi-step syntheses.

Synthesis

  • Route1

    References

    • Chen, Xinzhi; Zhou, Shaodong; Qian, Chao Journal of Sulfur Chemistry, 2012 , vol. 33, # 2 p. 179 - 185
  • Route2

    References

    • Zhou, Shaodong; Qian, Chao; Chen, Xinzhi Synthetic Communications, 2012 , vol. 42, # 16 p. 2432 - 2439

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 2810
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301+H311+H331-H315-H319
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P361-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   0
  • LogP   2.42282
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   0

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