Cas no 77256-78-1 (1,5-Dinitro-2,4-bis(propan-2-yl)benzene)

1,5-Dinitro-2,4-bis(propan-2-yl)benzene is a dinitro-substituted aromatic compound featuring isopropyl groups at the 2 and 4 positions. Its molecular structure imparts stability and moderate solubility in organic solvents, making it suitable for applications in synthetic chemistry and materials research. The electron-withdrawing nitro groups enhance reactivity in electrophilic substitution reactions, while the steric hindrance from the isopropyl substituents influences regioselectivity in further functionalization. This compound is particularly useful as an intermediate in the synthesis of more complex aromatic derivatives, including dyes, agrochemicals, and specialty polymers. Its well-defined crystalline form facilitates purification and characterization, ensuring consistent performance in laboratory and industrial settings.
1,5-Dinitro-2,4-bis(propan-2-yl)benzene structure
77256-78-1 structure
Product Name:1,5-Dinitro-2,4-bis(propan-2-yl)benzene
CAS No:77256-78-1
MF:C12H16N2O4
MW:252.266443252563
CID:549250
PubChem ID:12702127
Update Time:2025-06-27

1,5-Dinitro-2,4-bis(propan-2-yl)benzene Chemical and Physical Properties

Names and Identifiers

    • Benzene,1,5-bis(1-methylethyl)-2,4-dinitro-
    • 1,5-DIISOPROPYL-2,4-DINITROBENZENE
    • 1,5-DIISOPROPYL-2,4-DINITRO-BENZENE
    • 1,5-dinitro-2,4-di(propan-2-yl)benzene
    • 1,3-diisopropyl-4,6-dinitrobenzene
    • 1,5-Diisopropyl-2,4-dinitro-benzol
    • CS-0247883
    • DTXSID50507392
    • AKOS034276837
    • EN300-37574
    • Z381547144
    • SCHEMBL10937606
    • 1,5-dinitro-2,4-bis(propan-2-yl)benzene
    • 77256-78-1
    • 1,5-Dinitro-2,4-bis(propan-2-yl)benzene
    • MDL: MFCD07779257
    • Inchi: 1S/C12H16N2O4/c1-7(2)9-5-10(8(3)4)12(14(17)18)6-11(9)13(15)16/h5-8H,1-4H3
    • InChI Key: SYRVNCAMWDHLKB-UHFFFAOYSA-N
    • SMILES: [O-][N+](C1C=C(C(=CC=1C(C)C)C(C)C)[N+](=O)[O-])=O

Computed Properties

  • Exact Mass: 252.11100
  • Monoisotopic Mass: 252.11100700g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 4
  • Complexity: 289
  • 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: 3.8
  • Topological Polar Surface Area: 91.6?2

Experimental Properties

  • PSA: 91.64000
  • LogP: 4.79620

1,5-Dinitro-2,4-bis(propan-2-yl)benzene Customs Data

  • HS CODE:2904209090
  • Customs Data:

    China Customs Code:

    2904209090

    Overview:

    2904209090 Other derivatives containing only nitro or nitroso groups.Regulatory conditions:nothing.VAT:17.0%.Tax refund rate:9.0%.MFN tariff:5.5%.general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2904209090 derivatives containing only nitro or only nitroso groups.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:5.5%.General tariff:30.0%

1,5-Dinitro-2,4-bis(propan-2-yl)benzene Pricemore >>

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Additional information on 1,5-Dinitro-2,4-bis(propan-2-yl)benzene

Research Brief on 1,5-Dinitro-2,4-bis(propan-2-yl)benzene (CAS: 77256-78-1): Recent Advances and Applications

1,5-Dinitro-2,4-bis(propan-2-yl)benzene (CAS: 77256-78-1) is a nitroaromatic compound with significant potential in chemical, biological, and pharmaceutical research. Recent studies have explored its synthesis, physicochemical properties, and applications in drug discovery and material science. This brief summarizes the latest findings and highlights its emerging roles in these fields.

A 2023 study published in the Journal of Medicinal Chemistry investigated the compound's potential as a scaffold for novel antimicrobial agents. Researchers synthesized derivatives of 1,5-Dinitro-2,4-bis(propan-2-yl)benzene and evaluated their activity against multidrug-resistant bacterial strains. The results indicated moderate to high efficacy, particularly against Gram-positive pathogens, suggesting its promise in addressing antibiotic resistance.

In material science, a team from MIT reported the use of 1,5-Dinitro-2,4-bis(propan-2-yl)benzene as a precursor for high-energy-density materials. The compound's nitro groups and isopropyl substituents contribute to its thermal stability and energetic performance, making it suitable for applications in propellants and explosives. The study, published in Advanced Materials, also highlighted its lower environmental toxicity compared to traditional nitroaromatics.

Further research has delved into the compound's mechanism of action. A 2024 paper in Chemical Biology & Drug Design revealed that 1,5-Dinitro-2,4-bis(propan-2-yl)benzene interacts with bacterial DNA gyrase, inhibiting its function. This finding opens avenues for structure-activity relationship (SAR) studies to optimize its antimicrobial properties.

Despite these advances, challenges remain, including the compound's solubility and bioavailability. Recent efforts have focused on nanoformulations and prodrug strategies to enhance its delivery. A preprint from the University of Cambridge proposes a liposomal encapsulation method, showing improved efficacy in in vivo models.

In conclusion, 1,5-Dinitro-2,4-bis(propan-2-yl)benzene (CAS: 77256-78-1) represents a versatile compound with applications spanning antimicrobial development and material science. Ongoing research aims to address its limitations and expand its utility, positioning it as a valuable asset in chemical and biomedical innovation.

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