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CS-W001157 4
Total: USD 88.00

Methyl 3-tert-butyl-4-hydroxybenzoate

  • CAS No. 39778-63-7

  • Cat. No. CS-0210597
  • Purity≥98%
  • MDL No.MFCD00017252

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

Methyl 3-tert-butyl-4-hydroxybenzoate|CS-0210597

Structure of 39778-63-7

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General Information

  • CAS No. 39778-63-7
  • Cat. No. CS-0210597
  • Purity ≥98%
  • MDL No. MFCD00017252
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₂H₁₆O₃
  • Molecular Weight 208.25
  • Synonym(s) Benzoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-, methyl ester
  • SMILES CC(C)(C)C1=C(C=CC(=C1)C(=O)OC)O

Synthesis

  • Route1
    • null|null
      67-56-1
    • null|null
      201230-82-2
    • In-stock
      4-Bromo-2-(tert-butyl)phenol|CS-0130915
      10323-39-4
    • ~93%
    • Methyl 3-tert-butyl-4-hydroxybenzoate|CS-0210597
      39778-63-7

    References

    • Pei, Zhonghua; Li, Xiaofeng; Longenecker, Kenton; Von Geldern, Thomas W.; Wiedeman, Paul E.; Lubben, Thomas H.; Zinker, Bradley A.; Stewart, Kent; Ballaron, Stephen J.; Stashko, Michael A.; Mika, Amanda K.; Beno, David W. A.; Long, Michelle; Wells, Heidi; Kempf-Grote, Anita J.; Madar, David J.; McDermott, Todd S.; Bhagavatula, Lakshmi; Fickes, Michael G.; Pireh, Daisy; Solomon, Larry R.; Lake, Marc R.; Edalji, Rohinton; Fry, Elizabeth H.; Sham, Hing L.; Trevillyan, James M. Journal of Medicinal Chemistry, 2006 , vol. 49, # 12 p. 3520 - 3535
  • Route2

    References

    • Kobashi, Seiichi; Uda, Junichiro; Miyata, Sachiho; Inoue, Tsutomu; Ashizawa, Naoki; Matsumoto, Koji; Taniguchi, Tetsuya; Iwanaga, Takashi; Nagata, Osamu Patent: US2012/184587 A1, 2012 ; Location in patent: Page/Page column 13 ;
  • Route3

    References

    • MERCK and CO., INC. Patent: WO2007/70433 A2, 2007 ; Location in patent: Page/Page column 58 ; WO 2007/070433 A2

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
Precautionary Statements : P264-P270-P280-P302+P352-P330-P362+P364-P501

Quality Control

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Computational Chemistry Data

  • TPSA   46.53
  • LogP   2.4763
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   1

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