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CS-W001157 4
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4-Methyl-3-nitrobenzoic acid

  • CAS No. 96-98-0

  • Cat. No. CS-0039942
  • Purity≥98%
  • MDL No.MFCD00007174

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

4-Methyl-3-nitrobenzoic acid|CS-0039942

Structure of 96-98-0

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General Information

  • CAS No. 96-98-0
  • Cat. No. CS-0039942
  • Purity ≥98%
  • MDL No. MFCD00007174
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₇NO₄
  • Molecular Weight 181.15
  • Synonym(s) None
  • SMILES O=C(O)C1=CC=C(C)C([N+]([O-])=O)=C1

Description

4-Methyl-3-nitrobenzoic acid features a para-methyl group and an ortho-nitro substituent on the benzoic acid scaffold, creating a sterically hindered, electron-deficient aromatic system. This configuration enhances its utility in coupling reactions and as a building block for bioactive heterocycles. The carboxylic acid moiety enables direct derivatization under standard conditions.

Application

4-Methyl-3-nitrobenzoic acid serves as a versatile building block in synthetic organic chemistry, enabling the construction of substituted benzoic acid derivatives and heterocyclic scaffolds. Its ortho-directing nitro group and methyl substituent offer predictable regiochemistry in electrophilic substitution and coupling reactions. The carboxylic acid functionality facilitates direct amidation, esterification, or conversion to acyl chlorides, supporting downstream derivatization in medicinal chemistry and materials science applications. Bench-stable and readily purified by recrystallization, it functions reliably in standard laboratory workflows.

Synthesis

  • Route1

    References

    • Subhas Bose; Idrees, Mohd.; Todewale, Ismail K.; Jakka; Venkateswara Rao European Journal of Medicinal Chemistry, 2012 , vol. 50, p. 27 - 38
  • Route2
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      104-85-8
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    • In-stock
      4-Methyl-3-nitrobenzoic acid|CS-0039942
      96-98-0

    References

    • Chemische Berichte, , vol. 51, p. 561
  • Route3

    References

    • Chemische Berichte, , vol. 27, p. 2165

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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