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CS-W001157 4
Total: USD 88.00

3-Methyl-3'-nitro-1,1'-biphenyl

  • CAS No. 952-03-4

  • Cat. No. CS-0467391
  • Molecule weight213.23
  • Purity≥98%
  • MDL No.MFCD21332989

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

3-Methyl-3'-nitro-1,1'-biphenyl|CS-0467391

Structure of 952-03-4

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General Information

  • CAS No. 952-03-4
  • Cat. No. CS-0467391
  • Purity ≥98%
  • MDL No. MFCD21332989
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₃H₁₁NO₂
  • Molecular Weight 213.23
  • Synonym(s) 1-methyl-3-(3-nitrophenyl)benzene
  • SMILES CC1=CC(=CC=C1)C2=CC(=CC=C2)[N+](=O)[O-]

Synthesis

  • Route1
    • 3-Methylbenzoic anhydride|CS-0359911
      21436-44-2
    • null|null
      220210-17-3
    • ~59%
    • 3-Methyl-3'-nitro-1,1'-biphenyl|CS-0467391
      952-03-4
    • null|null
      32641-96-6

    References

    • Goossen; Paetzold Advanced Synthesis and Catalysis, 2004 , vol. 346, # 13-15 p. 1665 - 1668
  • Route2

    References

    • Jarvis, Ashley; Allerston, Charles K.; Jia, Haiyan; Herzog, Birger; Garza-Garcia, Acely; Winfield, Natalie; Ellard, Katie; Aqil, Rehan; Lynch, Rosemary; Chapman, Chris; Hartzoulakis, Basil; Nally, James; Stewart, Mark; Cheng, Lili; Menon, Malini; Tickner, Michelle; Djordjevic, Snezana; Driscoll, Paul C.; Zachary, Ian; Selwood, David L. Journal of Medicinal Chemistry, 2010 , vol. 53, # 5 p. 2215 - 2226
  • Route3

    References

    • Suryadevara, Praveen Kumar; Olepu, Srinivas; Lockman, Jeffrey W.; Ohkanda, Junko; Karimi, Mandana; Verlinde, Christophe L. M. J.; Kraus, James M.; Schoepe, Jan; Van Voorhis, Wesley C.; Hamilton, Andrew D.; Buckner, Frederick S.; Gelb, Michael H. Journal of Medicinal Chemistry, 2009 , vol. 52, # 12 p. 3703 - 3715

Safety Information

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GHS Pictogram : N/A
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UN#: N/A
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Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

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Computational Chemistry Data

  • TPSA   43.14
  • LogP   3.57022
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   2

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