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CS-W001157 4
Total: USD 88.00

4-Trifluoromethanesulfonylbenzoic acid

  • CAS No. 312-22-1

  • Cat. No. CS-0215917
  • Molecule weight254.18
  • Purity95+%
  • MDL No.None

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

4-Trifluoromethanesulfonylbenzoic acid|CS-0215917

Structure of 312-22-1

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General Information

  • CAS No. 312-22-1
  • Cat. No. CS-0215917
  • Purity 95+%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₅F₃O₄S
  • Molecular Weight 254.18
  • Synonym(s) 4-(trifluoromethylsulfonyl)benzoic Acid
  • SMILES O=C(O)C1=CC=C(S(=O)(C(F)(F)F)=O)C=C1

Synthesis

  • Route1

    References

    • BOEHRINGER INGELHEIM INTERNATIONAL GMBH; BOEHRINGER INGELHEIM PHARMA GMBH and CO. KG; BENTZIEN, Joerg, Martin; BOYER, Stephen, James; BURKE, Jennifer; ELDRUP, Anne, Bettina; GUO, Xin; HUBER, John, David; KIRRANE, Thomas, Martin; SOLEYMANZADEH, Fariba; SWINAMER, Alan, David Patent: WO2010/5783 A1, 2010 ; Location in patent: Page/Page column 140-141 ; WO 2010/005783 A1
  • Route2
    • null|null
      88489-67-2
    • ~88%
    • 4-Trifluoromethanesulfonylbenzoic acid|CS-0215917
      312-22-1

    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
  • Route3
    • 4-((Trifluoromethyl)sulfonyl)benzonitrile|CS-0079868
      312-21-0
    • ~%
    • 4-Trifluoromethanesulfonylbenzoic acid|CS-0215917
      312-22-1

    References

    • Jagupolssky; Marenez Zhurnal Obshchei Khimii, 1954 , vol. 24, p. 887 J. Gen. Chem. USSR (Engl. Transl.), 1954 , vol. 24, p. 885,886

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

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Computational Chemistry Data

  • TPSA   71.44
  • LogP   1.6783
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   2

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