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CS-W001157 4
Total: USD 88.00

3-((Trifluoromethyl)thio)benzoic acid

  • CAS No. 946-65-6

  • Cat. No. CS-0147315
  • Molecule weight222.18
  • Purity≥98%
  • MDL No.MFCD00236337

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

3-((Trifluoromethyl)thio)benzoic acid|CS-0147315

Structure of 946-65-6

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General Information

  • CAS No. 946-65-6
  • Cat. No. CS-0147315
  • Purity ≥98%
  • MDL No. MFCD00236337
  • Storage RT, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₅F₃O₂S
  • Molecular Weight 222.18
  • Synonym(s) 3-[(trifluoromethyl)sulfanyl]benzoate
  • SMILES O=C(O)C1=CC=CC(SC(F)(F)F)=C1

Synthesis

  • Route1
    • Methyl 3-((trifluoromethyl)thio)benzoate|CS-0676731
      88489-59-2
    • ~89%
    • In-stock
      3-((Trifluoromethyl)thio)benzoic acid|CS-0147315
      946-65-6

    References

    • Kondratenko, N. V.; Kolomeitsev, A. A.; Popov, V. I.; Il'chenko, A. Ya.; Korzhenevskaya, N. G.; et al. J. Gen. Chem. USSR (Engl. Transl.), 1983 , vol. 53, # 11 p. 2500 - 2505,2254 - 2258
  • Route2

    References

    • Munavalli, S.; Hassner, A.; Rossman, D. I.; Singh, S.; Rohrbaugh, D. K.; Ferguson, C. P. Journal of Fluorine Chemistry, 1995 , vol. 73, # 1 p. 7 - 12
  • Route3

    References

    • J. Gen. Chem. USSR (Engl. Transl.), , vol. 53, # 11 p. 2500 - 2505,2254 - 2258

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   37.3
  • LogP   2.9967
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   2

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