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CS-W001157 4
Total: USD 88.00

4-Amino-3-(trifluoromethyl)benzoic acid

  • CAS No. 400-76-0

  • Cat. No. CS-0157133
  • Molecule weight205.13
  • Purity≥98%
  • MDL No.None

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

4-Amino-3-(trifluoromethyl)benzoic acid|CS-0157133

Structure of 400-76-0

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General Information

  • CAS No. 400-76-0
  • Cat. No. CS-0157133
  • Purity ≥98%
  • MDL No. None
  • Storage 4°C, protect from light
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₆F₃NO₂
  • Molecular Weight 205.13
  • Synonym(s) 4-Amino-3-trifluoromethylbenzoicacid
  • SMILES C1=CC(=C(C=C1C(=O)O)C(F)(F)F)N

Synthesis

  • Route1

    References

    • STEIN, Philip; DAINES, Robert; SPROUS, Dennis; O'GRADY, Harold Patent: WO2010/132615 A1, 2010 ; Location in patent: Page/Page column 119 ; WO 2010/132615 A1
  • Route2
    • Ethyl 4-amino-3-(trifluoromethyl)benzoate|CS-0127669
      688020-69-1
    • ~94%
    • 4-Amino-3-(trifluoromethyl)benzoic acid|CS-0157133
      400-76-0

    References

    • BOEHRINGER INGELHEIM PHARMA GMBH and CO. KG Patent: WO2004/37810 A1, 2004 ; Location in patent: Page/Page column 144-145 ; WO 2004/037810 A1
  • Route3
    • N-[4-Cyano-2-(trifluoromethyl)phenyl]acetamide|CS-0214701
      175277-96-0
    • ~78%
    • 4-Amino-3-(trifluoromethyl)benzoic acid|CS-0157133
      400-76-0

    References

    • Kruger; Keck; Noll; Pieper Arzneimittel-Forschung/Drug Research, 1984 , vol. 34, # 11 A p. 1612 - 1624

Safety Information

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

Quality Control

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Computational Chemistry Data

  • TPSA   63.32
  • LogP   1.9858
  • H_Acceptors   2
  • H_Donors   2
  • Rotatable_Bonds   1

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