Cas no 161851-52-1 (2-formyl-3-nitrobenzoic acid)

2-Formyl-3-nitrobenzoic acid is a versatile aromatic compound featuring both a formyl (–CHO) and a nitro (–NO?) group ortho to a carboxylic acid (–COOH) functionality. This structure makes it a valuable intermediate in organic synthesis, particularly for constructing heterocycles, pharmaceutical precursors, and specialty chemicals. The presence of multiple reactive sites allows for selective modifications, enabling applications in fine chemical and agrochemical manufacturing. Its high purity and stability under controlled conditions ensure consistent performance in reactions such as condensations, reductions, and nucleophilic substitutions. The compound is typically supplied as a crystalline solid, facilitating precise handling and storage in laboratory and industrial settings.
2-formyl-3-nitrobenzoic acid structure
2-formyl-3-nitrobenzoic acid structure
Product Name:2-formyl-3-nitrobenzoic acid
CAS No:161851-52-1
MF:C8H5NO5
MW:195.129002332687
MDL:MFCD11053064
CID:109831
PubChem ID:20536961
Update Time:2025-06-07

2-formyl-3-nitrobenzoic acid Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,2-formyl-3-nitro-
    • Benzoic acid, 2-formyl-3-nitro- (9CI)
    • 2-formyl-3-nitrobenzoic acid
    • AKOS005209302
    • SCHEMBL8833714
    • EN300-330167
    • 161851-52-1
    • 2-formyl-3-nitro-benzoic acid, AldrichCPR
    • 2-formyl-3-nitrobenzoicacid
    • BENZOIC ACID, 2-FORMYL-3-NITRO-
    • DB-285612
    • MDL： MFCD11053064
    • Inchi： 1S/C8H5NO5/c10-4-6-5(8(11)12)2-1-3-7(6)9(13)14/h1-4H,(H,11,12)
    • InChI Key： XGXMPDKOOQQSDX-UHFFFAOYSA-N
    • SMILES： OC(C1C=CC=C(C=1C=O)[N+](=O)[O-])=O

Computed Properties

  • Exact Mass: 195.01675
  • Monoisotopic Mass: 195.017
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 259
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.7
  • Topological Polar Surface Area: 100A^2

Experimental Properties

  • PSA: 97.51

2-formyl-3-nitrobenzoic acid Pricemore >>

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