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5-(Methylsulfanyl)-2-nitrobenzoic acid

  • CAS No. 68701-32-6

  • Cat. No. CS-0241824
  • Molecule weight213.21
  • Purity≥95%
  • MDL No.None

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

5-(Methylsulfanyl)-2-nitrobenzoic acid|CS-0241824

Structure of 68701-32-6

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General Information

  • CAS No. 68701-32-6
  • Cat. No. CS-0241824
  • Purity ≥95%
  • MDL No. None
  • Storage 4°C, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₇NO₄S
  • Molecular Weight 213.21
  • Synonym(s) 5-(Methylthio)-2-nitrobenzoic acid
  • SMILES O=C(O)C1=CC(SC)=CC=C1[N+]([O-])=O

Synthesis

  • Route1

    References

    • Sircar, Jagadish C.; Capiris, Thomas; Kesten, Stephen J. Journal of Heterocyclic Chemistry, 1981 , vol. 18, p. 117 - 121
  • Route2

    References

    • Ajinomoto Co., Inc. Patent: US2005/222141 A1, 2005 ; Location in patent: Page/Page column 32 ;

Safety Information

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Hazard Statements : N/A
Precautionary Statements : N/A

Quality Control

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Computational Chemistry Data

  • TPSA   80.44
  • LogP   2.0149
  • H_Acceptors   4
  • H_Donors   1
  • Rotatable_Bonds   3

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