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Methyl 3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

  • CAS No. 957061-12-0

  • Cat. No. CS-0175568
  • Purity≥97%
  • MDL No.None

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

Methyl 3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate|CS-0175568

Structure of 957061-12-0

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General Information

  • CAS No. 957061-12-0
  • Cat. No. CS-0175568
  • Purity ≥97%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₄H₁₈BNO₆
  • Molecular Weight 307.11
  • Synonym(s) 3-METHOXYCARBONYL-5-NITROPHENYLBORONIC ACID, PINACOL ESTER
  • SMILES CC1(C(C)(OB(O1)C2=CC([N+]([O-])=O)=CC(C(OC)=O)=C2)C)C

Synthesis

  • Route1
    • Methyl 3-iodo-5-nitrobenzoate|CS-0317712
      50765-19-0
    • In-stock
      Bis(pinacolato)diborane|CS-D1216
      73183-34-3
    • ~67%
    • In-stock
      Methyl 3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate|CS-0175568
      957061-12-0

    References

    • Roche Palo Alto LLC Patent: US2009/163502 A1, 2009 ; Location in patent: Page/Page column 37 ;
  • Route2

    References

    • Broka, Chris Allen; Hawley, Ronald Charles Patent: US2010/324056 A1, 2010 ; Location in patent: Page/Page column 33 ; US 20100324056 A1
  • Route3

    References

    • Chen, Li; Dillon, Michael Patrick; Feng, Lichun; Hawley, Ronald Charles; Yang, Minmin Patent: US2012/22067 A1, 2012 ; US 20120022067 A1

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-H312-H332
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P501

Quality Control

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Computational Chemistry Data

  • TPSA   87.9
  • LogP   1.6806
  • H_Acceptors   6
  • H_Donors   0
  • Rotatable_Bonds   3

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