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Methyl 4-chloro-3-(trifluoromethyl)benzoate

  • CAS No. 115591-64-5

  • Cat. No. CS-0191039
  • Purity95+%
  • MDL No.None

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

Methyl 4-chloro-3-(trifluoromethyl)benzoate|CS-0191039

Structure of 115591-64-5

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General Information

  • CAS No. 115591-64-5
  • Cat. No. CS-0191039
  • Purity 95+%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₆ClF₃O₂
  • Molecular Weight 238.59
  • Synonym(s) METHYL 4-CHLORO-3-(TRIFLUOROMETHYL)BENZOATE(WXG02027)
  • SMILES C=1(C(F)(F)F)C=C(C(=O)OC)C=CC1Cl

Synthesis

  • Route1

    References

    • Senecal, Todd D.; Parsons, Andrew T.; Buchwald, Stephen L. Journal of Organic Chemistry, 2011 , vol. 76, # 4 p. 1174 - 1176
  • Route2

    References

    • Hoechst Aktiengesellschaft Patent: US6057322 A1, 2000 ;
  • Route3

    References

    • ARENA PHARMACEUTICALS, INC.; MONTALBAN, Antonio, Garrido; BUZARD, Daniel, John; DeMattei, John, Aldo; GHARBAOUI, Tawfik; JOHANNSEN, Stephen, Robert; KRISHNAN, Ashwin, M.; KUHLMAN, Young, Mi; MA, You-An; MARTINELLI, Michael, John; SATO, Suzanne, Michiko; SENGUPTA, Dipanjan Patent: WO2011/94008 A1, 2011 ; Location in patent: Page/Page column 81 ; WO 2011/094008 A1

Safety Information

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UN#: N/A
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Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

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Computational Chemistry Data

  • TPSA   26.3
  • LogP   3.1454
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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