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CS-W001157 4
Total: USD 88.00

Methyl 3-nitro-5-(trifluoromethyl)benzoate

  • CAS No. 22227-63-0

  • Cat. No. CS-0041454
  • Purity≥98%
  • MDL No.MFCD06637356

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

Methyl 3-nitro-5-(trifluoromethyl)benzoate|CS-0041454

Structure of 22227-63-0

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General Information

  • CAS No. 22227-63-0
  • Cat. No. CS-0041454
  • Purity ≥98%
  • MDL No. MFCD06637356
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₆F₃NO₄
  • Molecular Weight 249.14
  • Synonym(s) 3-Nitro-5-trifluoromethyl-benzoic acid methyl ester
  • SMILES COC(=O)C1=CC(=CC(=C1)C(F)(F)F)[N+]([O-])=O

Synthesis

  • Route1
    • null|null
      67-56-1
    • In-stock
      3-Nitro-5-(trifluoromethyl)benzoic acid|CS-W010331
      328-80-3
    • ~94%
    • In-stock
      Methyl 3-nitro-5-(trifluoromethyl)benzoate|CS-0041454
      22227-63-0

    References

    • EXELIXIS, INC.; ANAND, Neel, Kumar; BROWN, S., David; TESFAI, Zerom; ZAHARIA, Cristiana, A. Patent: WO2012/37132 A1, 2012 ; Location in patent: Page/Page column 47 ; WO 2012/037132 A1
  • Route2
    • In-stock
      3-Nitro-5-(trifluoromethyl)benzoic acid|CS-W010331
      328-80-3
    • null|null
      74-88-4
    • ~94%
    • In-stock
      Methyl 3-nitro-5-(trifluoromethyl)benzoate|CS-0041454
      22227-63-0

    References

    • TAKEDA PHARMACEUTICAL COMPANY LIMITED Patent: WO2007/4749 A1, 2007 ; Location in patent: Page/Page column 125 ; WO 2007/004749 A1
  • Route3

    References

    • Meiji Seika Kaisha, Ltd. Patent: EP1229024 A1, 2002 ;

Safety Information

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GHS Pictogram : N/A
GHS No : N/A
Signal Word : N/A
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

Quality Control

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Computational Chemistry Data

  • TPSA   69.44
  • LogP   2.4002
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   2

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