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CS-W001157 4
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Methyl 3-nitrobenzoate

  • CAS No. 618-95-1

  • Cat. No. CS-W017167
  • Purity≥98%
  • MDL No.MFCD00007250

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

Methyl 3-nitrobenzoate|CS-W017167

Structure of 618-95-1

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General Information

  • CAS No. 618-95-1
  • Cat. No. CS-W017167
  • Purity ≥98%
  • MDL No. MFCD00007250
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₇NO₄
  • Molecular Weight 181.15
  • Synonym(s) Methyl 3-Nitrobenzoic Acid
  • SMILES O=C(OC)C1=CC=CC([N+]([O-])=O)=C1

Description

Methyl 3-nitrobenzoate was used in the preparation of iodoarene.

Application

Methyl 3-nitrobenzoate serves as a versatile synthetic intermediate in organic chemistry, enabling efficient access to substituted aromatic compounds via selective reduction and functional group manipulation. Its ortho-nitro group facilitates controlled transformations, including catalytic hydrogenation to yield amino esters, while the methyl ester supports orthogonal derivatization. The compound exhibits good bench stability and is readily purified by recrystallization or flash chromatography, making it well-suited for use in medicinal chemistry and process development workflows.

Synthesis

  • Route1
    • null|null
      67-56-1
    • 3-Nitrobenzaldehyde Erlotinib Impurity|CS-0204123
      99-61-6
    • ~94%
    • In-stock
      Methyl 3-nitrobenzoate|CS-W017167
      618-95-1

    References

    • Chavan, Subhash P.; Dantale, Shubhada W.; Govande, Chitra A.; Venkatraman, Meenakshi S.; Praveen, Cherukupally Synlett, 2002 , # 2 p. 267 - 268
  • Route2
    • In-stock
      3-Nitrobenzoic acid|CS-W020596
      121-92-6
    • null|null
      18107-18-1
    • ~86%
    • In-stock
      Methyl 3-nitrobenzoate|CS-W017167
      618-95-1

    References

    • APPLIED RESEARCH SYSTEMS ARS HOLDING N.V. Patent: WO2006/125805 A1, 2006 ; Location in patent: Page/Page column 59-60 ;
  • Route3
    • null|null
      67-56-1
    • In-stock
      (3-Nitrophenyl)methanol|CS-0096804
      619-25-0
    • ~87%
    • In-stock
      Methyl 3-nitrobenzoate|CS-W017167
      618-95-1

    References

    • Mori, Naoshi; Togo, Hideo Tetrahedron, 2005 , vol. 61, # 24 p. 5915 - 5925

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   69.44
  • LogP   1.3814
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   2

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