Cas no 16533-71-4 (3,5-Dinitro-4-methylbenzoic Acid)

3,5-Dinitro-4-methylbenzoic Acid is a nitro-substituted aromatic carboxylic acid with the molecular formula C?H?N?O?. This compound is characterized by its high purity and stability, making it suitable for use as an intermediate in organic synthesis, particularly in the preparation of fine chemicals and pharmaceuticals. The presence of two nitro groups and a methyl substituent on the benzoic acid framework enhances its reactivity in electrophilic and nucleophilic substitution reactions. Its well-defined structure and consistent performance make it valuable for research applications, including the development of dyes, agrochemicals, and specialty materials. Proper handling is advised due to its potential sensitivity to heat and shock.
3,5-Dinitro-4-methylbenzoic Acid structure
16533-71-4 structure
Product Name:3,5-Dinitro-4-methylbenzoic Acid
CAS No:16533-71-4
MF:C8H6N2O6
MW:226.143042087555
MDL:MFCD00007175
CID:50448
PubChem ID:85477
Update Time:2025-06-08

3,5-Dinitro-4-methylbenzoic Acid Chemical and Physical Properties

Names and Identifiers

    • 4-Methyl-3,5-dinitrobenzoic acid
    • 3,5-Dinitro-4-Methylbenzoic Acid
    • 3,5-dinitro-p-toluic acid
    • 3.5-Dinitro-4-methylbenzoicacid
    • 3,5-Dinitro-4-toluic acid
    • p-Toluic acid, 3,5-dinitro-
    • Benzoic acid, 4-methyl-3,5-dinitro-
    • 3,5-Dinitro-4-methylbenzenecarboxylic acid
    • 3,5-Dinitro-4-methylbenzoic acid, 3,5-Dinitro-p-toluic acid
    • 3,5-Dinitro-4-toluic acid,98%
    • 3,5-Dinitro-p-toluic acid (COOH=1)
    • Benzoic acid, 4-methyl-3,5-dinitro-
    • 3,5-Dinitro-4-Methyl Benzoic Acid
    • LZWWZQXBKVZKIP-UHFFFAOYSA-N
    • p-Toluic acid, 3,5-dinitro-
    • NSC5589
    • p-Toluic acid,5-dinitro-
    • Oprea1_642861
    • KSC496A8J
    • Jsp003318
    • 3,5-Dinitro-4-methylbenzoicAcid
    • SBB052618
    • 3,5-Dinitro-4-toluic ac
    • AC-28566
    • NSC 5589
    • Z104480226
    • AKOS000114109
    • AKOS040744584
    • DTXSID10167931
    • 4-Methyl-3,5-dinitrobenzoicacid
    • D3291
    • UNII-HPM5AZ39WE
    • NS00025410
    • NSC-5589
    • BB 0256450
    • EN300-20721
    • UPCMLD0ENAT5885946:001
    • 16533-71-4
    • AI3-14622
    • 4-Methyl-3,5-dinitrobenzoic acid, 98%
    • AN-970/40920438
    • W-107935
    • SCHEMBL503451
    • FT-0637374
    • EINECS 240-603-8
    • HPM5AZ39WE
    • MFCD00007175
    • InChI=1/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12
    • AS-14518
    • 3,5-Dinitro-4-methylbenzoic acid,98%
    • STK370412
    • 3,5Dinitro4toluic acid
    • DTXCID9090422
    • BBL008969
    • ALBB-037233
    • Benzoic acid, 4methyl3,5dinitro
    • 3,5Dinitro4methylbenzoic acid
    • 3,5-Dinitro-4-methylbenzoic Acid
    • MDL: MFCD00007175
    • Inchi: 1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
    • InChI Key: LZWWZQXBKVZKIP-UHFFFAOYSA-N
    • SMILES: OC(C1C=C(C(C)=C(C=1)[N+](=O)[O-])[N+](=O)[O-])=O

Computed Properties

  • Exact Mass: 226.02300
  • Monoisotopic Mass: 226.022586
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 1
  • Complexity: 296
  • 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
  • Surface Charge: 0
  • Tautomer Count: 3
  • XLogP3: 1.3
  • Topological Polar Surface Area: 129

Experimental Properties

  • Color/Form: Yellow crystalline powder
  • Density: 1.593
  • Melting Point: 158.0 to 162.0 deg-C
  • Boiling Point: 396.3℃ at 760 mmHg
  • Flash Point: 176.1℃
  • Solubility: methanol: soluble250mg/10 mL, clear, faintly yellow to yellow
  • PSA: 128.94000
  • LogP: 2.55600
  • Sensitiveness: Sensitive to heat
  • Solubility: Not determined

3,5-Dinitro-4-methylbenzoic Acid Security Information

3,5-Dinitro-4-methylbenzoic Acid Customs Data

  • 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%

3,5-Dinitro-4-methylbenzoic Acid Pricemore >>

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Additional information on 3,5-Dinitro-4-methylbenzoic Acid

Professional Introduction to 3,5-Dinitro-4-methylbenzoic Acid (CAS No: 16533-71-4)

3,5-Dinitro-4-methylbenzoic acid, with the chemical formula C?H?NO?, is a significant compound in the field of organic chemistry and pharmaceutical research. Its unique structural properties, characterized by the presence of nitro and carboxylic acid functional groups, make it a valuable intermediate in the synthesis of various bioactive molecules. This introduction delves into the compound's chemical properties, synthetic pathways, and its emerging applications in medicinal chemistry and material science.

The molecular structure of 3,5-Dinitro-4-methylbenzoic acid consists of a benzene ring substituted with a methyl group at the 4-position and nitro groups at the 3- and 5-positions. This arrangement imparts distinct reactivity and electronic characteristics to the molecule. The nitro groups are electron-withdrawing, which influences the molecule's acidity and its interaction with other functional groups. The carboxylic acid moiety further enhances its utility as a synthetic precursor, allowing for various transformations such as esterification, amidation, and reduction.

In recent years, 3,5-Dinitro-4-methylbenzoic acid has garnered attention in the development of pharmaceutical agents due to its potential as a building block for more complex molecules. Researchers have explored its role in synthesizing heterocyclic compounds, which are known for their broad spectrum of biological activities. For instance, derivatives of this compound have been investigated for their antimicrobial and anti-inflammatory properties. The nitro groups can be selectively reduced to amino groups, enabling the introduction of amine functionalities that are crucial in drug design.

The synthesis of 3,5-Dinitro-4-methylbenzoic acid typically involves nitration of methylbenzoic acid precursors. Advanced synthetic techniques have refined this process to achieve higher yields and purity. Modern methods often employ catalytic processes or green chemistry principles to minimize waste and energy consumption. The compound's stability under various conditions makes it suitable for large-scale production without significant degradation.

One of the most compelling aspects of 3,5-Dinitro-4-methylbenzoic acid is its versatility in medicinal chemistry applications. It serves as a key intermediate in the preparation of drugs targeting neurological disorders. For example, researchers have utilized this compound to develop novel compounds with potential neuroprotective effects. The ability to modify its structure allows chemists to fine-tune biological activity, making it a valuable tool in drug discovery pipelines.

The compound's role extends beyond pharmaceuticals into material science. Its aromatic structure and functional groups make it suitable for applications in organic electronics and polymer chemistry. In these fields, derivatives of 3,5-Dinitro-4-methylbenzoic acid have been used to create materials with specific electronic properties. These materials are essential in developing advanced technologies such as organic light-emitting diodes (OLEDs) and conductive polymers.

The latest research highlights several innovative uses of 3,5-Dinitro-4-methylbenzoic acid. A notable study demonstrated its application in catalysis, where it acts as a ligand in transition metal-catalyzed reactions. This finding opens new avenues for developing more efficient synthetic routes for complex molecules. Additionally, studies have explored its potential in environmental science, where it aids in the degradation of persistent organic pollutants through photochemical processes.

The future prospects for 3,5-Dinitro-4-methylbenzoic acid are promising, with ongoing research uncovering new applications and synthetic methodologies. As our understanding of molecular interactions deepens, so does the potential for this compound to contribute to advancements in medicine and materials science. Collaborative efforts between chemists, biologists, and engineers will likely drive further innovation.

In conclusion, 3,5-Dinitro-4-methylbenzoic acid (CAS No: 16533-71-4) is a multifaceted compound with significant implications across multiple scientific disciplines. Its unique structural features and reactivity make it an indispensable tool in pharmaceutical research and material development. As new methodologies emerge and our understanding evolves,this compound will continue to play a pivotal role in scientific advancements.

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