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CS-W001157 4
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2-Hydroxy-4-nitrobenzonitrile

  • CAS No. 39835-14-8

  • Cat. No. CS-0099377
  • Purity≥95%
  • MDL No.MFCD02258875

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

2-Hydroxy-4-nitrobenzonitrile|CS-0099377

Structure of 39835-14-8

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General Information

  • CAS No. 39835-14-8
  • Cat. No. CS-0099377
  • Purity ≥95%
  • MDL No. MFCD02258875
  • Storage 4°C, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₄N₂O₃
  • Molecular Weight 164.12
  • Synonym(s) NSC 143981
  • SMILES N#CC1=CC=C(C=C1O)[N+]([O-])=O

Description

2-Hydroxy-4-nitrobenzonitrile features a strategically positioned hydroxyl group flanked by electron-withdrawing nitro and nitrile functionalities, enabling its use in metal coordination and as a building block for bioactive heterocycles. This bench-stable compound integrates readily into synthetic sequences requiring polar, reactive sites under standard conditions.

Synthesis

  • Route1

    References

    • YALE UNIVERSITY Patent: WO2007/38387 A2, 2007 ; Location in patent: Page/Page column 24; 25 ;
  • Route2

    References

    • Salvati, Mark E.; Balog, James Aaron; Pickering, Dacia A.; Giese, Soren; Fura, Aberra; Li, Wenying; Patel, Ramesh N.; Hanson, Ronald L.; Mitt, Toomas; Roberge, Jacques Y.; Corte, James R.; Spergel, Steven H.; Rampulla, Richard A.; Misra, Raj N.; Xiao, Hai-Yun Patent: US2004/77605 A1, 2004 ; US 20040077605 A1 Title/Abstract Full Text Show Details Salvati, Mark E.; Mitt, Toomas; Patel, Ramesh N.; Hanson, Ronald L.; Brzozowski, David; Goswami, Animesh; Chu, Linda Nga Hoong; Li, Wen-sen; Simpson, James H.; Totleben, Michael J.; He, Weixuan Patent: US2005/119228 A1, 2005 ; US 20050119228 A1
  • Route3
    • 6-Nitrobenzo[d]isoxazole-3-carboxylic acid|CS-0103848
      28691-50-1
    • ~%
    • In-stock
      2-Hydroxy-4-nitrobenzonitrile|CS-0099377
      39835-14-8

    References

    • Shirai, Masamitsu; Smid, Johannes Journal of the American Chemical Society, 1980 , vol. 102, # 8 p. 2863 - 2865

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   87.16
  • LogP   1.17208
  • H_Acceptors   4
  • H_Donors   1
  • Rotatable_Bonds   1

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