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2-[(4-chlorophenyl)sulfanyl]-5-nitrobenzoic acid

  • CAS No. 66949-29-9

  • Cat. No. CS-0221049
  • Molecule weight309.72
  • Purity≥97%
  • MDL No.None

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

2-[(4-chlorophenyl)sulfanyl]-5-nitrobenzoic acid|CS-0221049

Structure of 66949-29-9

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General Information

  • CAS No. 66949-29-9
  • Cat. No. CS-0221049
  • Purity ≥97%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₃H₈ClNO₄S
  • Molecular Weight 309.72
  • Synonym(s) 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid
  • SMILES C1=C(C=CC(=C1)SC2=CC=C(C=C2C(=O)O)[N+](=O)[O-])Cl

Synthesis

  • Route1

    References

    • Mahishi et al. Journal of the Karnatak University, 1957 , vol. 2, p. 50,57
  • Route2
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      106-54-7
    • ~%
    • 2-[(4-chlorophenyl)sulfanyl]-5-nitrobenzoic acid|CS-0221049
      66949-29-9

    References

    • Mann; Turnbull Journal of the Chemical Society, 1951 , p. 757,761

Safety Information

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

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Computational Chemistry Data

  • TPSA   80.44
  • LogP   4.0976
  • H_Acceptors   4
  • H_Donors   1
  • Rotatable_Bonds   4

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