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CS-W001157 4
Total: USD 88.00

4-Methoxy-6-nitrobenzo[d][1,3]dioxole

  • CAS No. 51068-95-2

  • Cat. No. CS-0360442
  • Molecule weight197.14
  • Purity≥98%
  • MDL No.None

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

4-Methoxy-6-nitrobenzo[d][1,3]dioxole|CS-0360442

Structure of 51068-95-2

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General Information

  • CAS No. 51068-95-2
  • Cat. No. CS-0360442
  • Purity ≥98%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₇NO₅
  • Molecular Weight 197.14
  • Synonym(s) 4-Methoxy-6-nitro-1,3-benzodioxole
  • SMILES O=[N+](C1=CC(OC)=C2OCOC2=C1)[O-]

Synthesis

  • Route1
    • 4-Methoxy-1,3-dioxaindane|CS-0309214
      1817-95-4
    • null|null
      7697-37-2
    • ~47%
    • 4-Methoxy-6-nitrobenzo[d][1,3]dioxole|CS-0360442
      51068-95-2

    References

    • VERTEX PHARMACEUTICALS INCORPORATED Patent: WO2004/46120 A2, 2004 ; Location in patent: Page 171 ; WO 2004/046120 A2
  • Route2
    • 4-Methoxy-1,3-dioxaindane|CS-0309214
      1817-95-4
    • ~%
    • 4-Methoxy-6-nitrobenzo[d][1,3]dioxole|CS-0360442
      51068-95-2

    References

    • Wagner et al. Journal of the American Chemical Society, 1959 , vol. 81, p. 4983,4986
  • Route3
    • 7-Methoxybenzo[d][1,3]dioxole-5-carboxylic acid|CS-0897199
      526-34-1
    • ~%
    • 4-Methoxy-6-nitrobenzo[d][1,3]dioxole|CS-0360442
      51068-95-2

    References

    • Kowa Co., Ltd. Patent: US2003/27814 A1, 2003 ;

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

Quality Control

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Computational Chemistry Data

  • TPSA   70.83
  • LogP   1.3321
  • H_Acceptors   5
  • H_Donors   0
  • Rotatable_Bonds   2

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