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CS-W001157 4
Total: USD 88.00

3-Methyl-4-nitrobenzoic acid

  • CAS No. 3113-71-1

  • Cat. No. CS-W017165
  • Purity≥98%
  • MDL No.MFCD00007168

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

3-Methyl-4-nitrobenzoic acid|CS-W017165

Structure of 3113-71-1

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General Information

  • CAS No. 3113-71-1
  • Cat. No. CS-W017165
  • Purity ≥98%
  • MDL No. MFCD00007168
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₇NO₄
  • Molecular Weight 181.15
  • Synonym(s) m-Methyl-p-Nitrobenzoic acid
  • SMILES O=C(O)C1=CC=C([N+]([O-])=O)C(C)=C1

Description

3-Methyl-4-nitrobenzoic acid features a nitro group at the para position relative to the carboxylic acid, enhancing electrophilicity for nucleophilic substitution. The methyl substituent provides steric and electronic modulation, improving solubility in organic solvents. This compound serves as a key intermediate in pharmaceutical synthesis and functional material development under standard conditions.

Application

3-Methyl-4-nitrobenzoic acid serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling direct incorporation of both nitro and carboxylic acid functionalities into target scaffolds. Its ortho-substituted architecture enhances regioselective derivatization, while the methyl group provides a handle for oxidation or further functionalization. The compound exhibits good bench stability and facilitates straightforward conversion to amides, esters, and other derivatives via standard coupling protocols.

Synthesis

  • Route1

    References

    • Tetrahedron Letters, , vol. 47, # 49 p. 8651 - 8652
  • Route2
    • Methyl 3-methyl-4-nitrobenzoate Lenalidomide Impurity|CS-0229077
      24078-21-5
    • ~99%
    • In-stock
      3-Methyl-4-nitrobenzoic acid|CS-W017165
      3113-71-1

    References

    • Kuethe, Jeffrey T.; Wong, Audrey; Journet, Michel; Davies, Ian W. Journal of Organic Chemistry, 2005 , vol. 70, # 9 p. 3727 - 3729
  • Route3

    References

    • Angewandte Chemie - International Edition, , vol. 45, # 47 p. 8016 - 8018

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   80.44
  • LogP   1.60142
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   2

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