Cas no 6950-43-2 (5-Bromo-2-nitrobenzoic acid)

5-Bromo-2-nitrobenzoic acid is a brominated and nitrated benzoic acid derivative, commonly utilized as an intermediate in organic synthesis and pharmaceutical research. Its key advantages include its reactivity as a building block for constructing more complex molecules, particularly in the development of active pharmaceutical ingredients (APIs) and agrochemicals. The presence of both bromo and nitro functional groups enables selective substitution reactions, facilitating modifications at specific positions on the aromatic ring. This compound is valued for its stability under standard conditions and its compatibility with a range of synthetic methodologies, making it a versatile reagent in heterocyclic and fine chemical synthesis.
5-Bromo-2-nitrobenzoic acid structure
5-Bromo-2-nitrobenzoic acid structure
Product Name:5-Bromo-2-nitrobenzoic acid
CAS No:6950-43-2
MF:C7H4BrNO4
MW:246.014961242676
MDL:MFCD00093013
CID:95464
PubChem ID:248528
Update Time:2025-06-13

5-Bromo-2-nitrobenzoic acid Chemical and Physical Properties

Names and Identifiers

    • 5-Bromo-2-nitrobenzoic acid
    • 5-Bromo-2-nitro-benzoic acid
    • Benzoic acid, 5-bromo-2-nitro-
    • 2-NITRO-5-BROMOBENZOIC ACID
    • NSC65749
    • PubChem20371
    • KSC495A5T
    • 5-bromanyl-2-nitro-benzoic acid
    • FNINYRSNPGPWEL-UHFFFAOYSA-N
    • WT557
    • CK1062
    • RW1243
    • RP28722
    • OR59833
    • RP28718
    • CM12543
    • FCH1329995
    • J-516986
    • 6950-43-2
    • SCHEMBL1228589
    • SY021755
    • AKOS015834763
    • DTXSID10289945
    • MFCD00093013
    • CS-W005167
    • AM20050240
    • A836522
    • EN300-379529
    • FT-0636307
    • NSC-65749
    • DB-006977
    • MDL: MFCD00093013
    • Inchi: 1S/C7H4BrNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
    • InChI Key: FNINYRSNPGPWEL-UHFFFAOYSA-N
    • SMILES: BrC1C=CC(=C(C(=O)O)C=1)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 244.93200
  • Monoisotopic Mass: 244.932
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 1
  • Complexity: 227
  • 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: 2.2
  • Topological Polar Surface Area: 83.1

Experimental Properties

  • Density: 2.0176 (rough estimate)
  • Melting Point: 139-143°C
  • Boiling Point: 382.08°C (rough estimate)
  • Flash Point: 184.9°C
  • Refractive Index: 1.6500 (estimate)
  • PSA: 83.12000
  • LogP: 2.57870

5-Bromo-2-nitrobenzoic acid Security Information

5-Bromo-2-nitrobenzoic acid Customs Data

  • HS CODE:2916399090
  • Customs Data:

    China Customs Code:

    2916399090

    Overview:

    2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly

    Summary:

    2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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5-Bromo-2-nitrobenzoic acid Production Method

5-Bromo-2-nitrobenzoic acid Related Literature

  • 1. CXLIII.—ortho- and meta-Derivatives of simple alkyl phenyl ketones
    Leslie Alderman Elson,Charles Stanley Gibson,John Dobney Andrew Johnson J. Chem. Soc. 1930 1128
  • 2. 948. Dissociation constants of some methylchlorobenzoic acids in 71% aqueous ethanol: further examples of steric distortion
    G. M. Hoop,J. M. Tedder J. Chem. Soc. 1962 4857

Additional information on 5-Bromo-2-nitrobenzoic acid

Comprehensive Overview of 5-Bromo-2-nitrobenzoic acid (CAS No. 6950-43-2): Properties, Applications, and Industry Insights

5-Bromo-2-nitrobenzoic acid (CAS No. 6950-43-2) is a versatile aromatic carboxylic acid derivative widely utilized in pharmaceutical, agrochemical, and material science research. With the molecular formula C7H4BrNO4, this compound features a bromine substituent and a nitro group on its benzene ring, making it a valuable intermediate for synthesizing complex molecules. Its unique chemical reactivity has garnered attention in organic synthesis, particularly in cross-coupling reactions and heterocycle formation.

Recent trends in green chemistry and sustainable synthesis have increased interest in optimizing the production of 5-Bromo-2-nitrobenzoic acid. Researchers are exploring catalytic methods and solvent-free conditions to reduce environmental impact while maintaining high yields. This aligns with the growing demand for eco-friendly chemical processes, a topic frequently searched in academic and industrial databases.

The compound's crystallographic properties and hydrogen bonding patterns have been extensively studied, as revealed by X-ray diffraction analyses. These studies are crucial for understanding its solid-state behavior and pharmaceutical cocrystal formation—a hot topic in drug development circles. Many users search for "nitrobenzoic acid derivatives solubility" or "brominated aromatic acids applications," reflecting the compound's relevance in formulation science.

In material science, 5-Bromo-2-nitrobenzoic acid serves as a precursor for organic semiconductors and photoactive materials. Its electron-withdrawing groups make it suitable for designing charge-transfer complexes, a subject of intense research in organic electronics. Search queries like "nitrobenzoic acid in OLEDs" or "brominated aromatic acids conductivity" demonstrate this application's popularity.

The pharmaceutical industry values this compound for constructing biologically active scaffolds. Its bromine atom enables palladium-catalyzed couplings, while the nitro group can be reduced to amines for further derivatization. These transformations answer frequent search questions about "functional group interconversion in drug synthesis" and "building blocks for medicinal chemistry."

Analytical characterization of 5-Bromo-2-nitrobenzoic acid typically involves HPLC purity analysis, mass spectrometry, and multinuclear NMR spectroscopy. The compound's distinctive spectral signatures make it easily identifiable, addressing common queries about "benzoic acid derivative identification" in analytical chemistry forums.

Storage and handling recommendations emphasize protection from moisture and light exposure to maintain stability—information often sought under "aromatic acid storage conditions." While not classified as hazardous under standard conditions, proper laboratory practices should always be followed when working with any chemical substance.

The global market for 5-Bromo-2-nitrobenzoic acid reflects increasing demand from contract research organizations and custom synthesis providers. Price trends and availability are frequently monitored under search terms like "nitrobenzoic acid suppliers 2024" or "specialty chemicals market analysis," indicating its commercial importance.

Future research directions may explore its potential in metal-organic frameworks (MOFs) or as a ligand in coordination chemistry—areas generating substantial scientific interest. The compound's structural features position it well for these emerging applications, which align with searches for "functionalized benzoic acids in advanced materials."

In summary, 5-Bromo-2-nitrobenzoic acid (CAS No. 6950-43-2) remains a compound of significant academic and industrial interest due to its multifunctional character and diverse reactivity profile. Its applications span from traditional organic synthesis to cutting-edge materials science, ensuring its continued relevance in chemical research and development.

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