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CS-W001157 4
Total: USD 88.00

3-Methyl-5-nitrobenzoic acid

  • CAS No. 113882-33-0

  • Cat. No. CS-W021965
  • Purity≥97%
  • MDL No.MFCD00129754

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

3-Methyl-5-nitrobenzoic acid|CS-W021965

Structure of 113882-33-0

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General Information

  • CAS No. 113882-33-0
  • Cat. No. CS-W021965
  • Purity ≥97%
  • MDL No. MFCD00129754
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₇NO₄
  • Molecular Weight None
  • Synonym(s) 5-Nitro-3-Methyl benzoic acid
  • SMILES O=C(O)C1=CC([N+]([O-])=O)=CC(C)=C1

Description

3-Methyl-2-butanone is used for synthesis of heterocyclic compounds and important intermediate of medicine. It is used as an industrial solvent.

Application

3-Methyl-5-nitrobenzoic acid serves as a versatile building block in synthetic organic chemistry, enabling the construction of substituted benzoic acid derivatives through standard functional group manipulations. Its ortho-directing methyl and meta-directing nitro groups provide predictable regiocontrol in electrophilic aromatic substitution. The carboxylic acid functionality facilitates coupling reactions, esterifications, and amide formations, while the molecule exhibits good bench stability and ease of purification—ideal for use in medicinal chemistry and process development workflows.

Synthesis

  • Route1
    • null|null
      99-12-7
    • ~40%
    • In-stock
      3-Methyl-5-nitrobenzoic acid|CS-W021965
      113882-33-0

    References

    • Zeneca Ltd. Patent: US5478820 A1, 1995 ;
  • Route2

    References

    • Adams; Rinehart Journal of Antibiotics, 1994 , vol. 47, # 12 p. 1456 - 1465
  • Route3
    • 2-Amino-5-methyl-3-nitrobenzoic acid|CS-0217051
      5465-34-9
    • ~%
    • In-stock
      3-Methyl-5-nitrobenzoic acid|CS-W021965
      113882-33-0

    References

    • Journal of the American Chemical Society, , vol. 60, p. 1411,1413

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

Quality Control

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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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