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3-Methyl-2-nitrobenzonitrile

  • CAS No. 1885-77-4

  • Cat. No. CS-0369895
  • Purity≥98%
  • MDL No.None

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

3-Methyl-2-nitrobenzonitrile|CS-0369895

Structure of 1885-77-4

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General Information

  • CAS No. 1885-77-4
  • Cat. No. CS-0369895
  • Purity ≥98%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₆N₂O₂
  • Molecular Weight 162.15
  • Synonym(s) 3-CYANO-2-NITROTOLUENE
  • SMILES N#CC1=CC=CC(C)=C1[N+]([O-])=O

Synthesis

  • Route1

    References

    • PFIZER INC.; DOUNAY, Amy Beth; HELAL, Christopher John; TUTTLE, Jamison Bryce; VERHOEST, Patrick Robert Patent: WO2012/73146 A1, 2012 ; Location in patent: Page/Page column 37 ; WO 2012/073146 A1
  • Route2
    • null|null
      5437-38-7
    • ~%
    • In-stock
      3-Methyl-2-nitrobenzonitrile|CS-0369895
      1885-77-4

    References

    • PFIZER INC.; DOUNAY, Amy Beth; HELAL, Christopher John; TUTTLE, Jamison Bryce; VERHOEST, Patrick Robert Patent: WO2012/73146 A1, 2012 ; WO 2012/073146 A1
  • Route3
    • null|null
      7719-09-7
    • In-stock
      3-Methyl-2-nitrobenzamide|CS-0060014
      60310-07-8
    • ~%
    • In-stock
      3-Methyl-2-nitrobenzonitrile|CS-0369895
      1885-77-4

    References

    • Gabriel; Thieme Chemische Berichte, 1919 , vol. 52, p. 1083

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 3439
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301+H311+H331-H315-H319
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P361-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   66.93
  • LogP   1.7749
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   1

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