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CS-W001157 4
Total: USD 88.00

[(4-Methylphenyl)thio]acetic acid

  • CAS No. 3996-29-0

  • Cat. No. CS-0117061
  • Purity≥98%
  • MDL No.None

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

[(4-Methylphenyl)thio]acetic acid|CS-0117061

Structure of 3996-29-0

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General Information

  • CAS No. 3996-29-0
  • Cat. No. CS-0117061
  • Purity ≥98%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₁₀O₂S
  • Molecular Weight 182.24
  • Synonym(s) 2-[(4-Methylphenyl)sulfanyl]acetic acid
  • SMILES O=C(O)CSC1=CC=C(C)C=C1

Synthesis

  • Route1
    • Ethyl 2-(p-tolylthio)acetate|CS-0318514
      14738-27-3
    • ~%
    • [(4-Methylphenyl)thio]acetic acid|CS-0117061
      3996-29-0

    References

    • Nagao, Yoshimitsu; Miyamoto, Satoshi; Miyamoto, Motoyuki; Takeshige, Hiroe; Hayashi, Kazuhiko; Sano, Shigeki; Shiro, Motoo; Yamaguchi, Kentaro; Sei, Yoshihisa Journal of the American Chemical Society, 2006 , vol. 128, # 30 p. 9722 - 9729
  • Route2
    • null|null
      955402-33-2
    • ~76%
    • [(4-Methylphenyl)thio]acetic acid|CS-0117061
      3996-29-0

    References

    • Schank, Kurt; Buegler, Stephan; Folz, Harald; Schott, Norbert Helvetica Chimica Acta, 2007 , vol. 90, # 8 p. 1606 - 1649
  • Route3
    • null|null
      79-11-8
    • null|null
      106-45-6
    • ~%
    • [(4-Methylphenyl)thio]acetic acid|CS-0117061
      3996-29-0

    References

    • Kenney,W. et al. Journal of the American Chemical Society, 1961 , vol. 83, p. 4019 - 4022

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   37.3
  • LogP   2.17172
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   3

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