Cas no 127413-58-5 (1,2-Benzenedicarboxylicacid, 3-bromo-, 1,2-diethyl ester)

1,2-Benzenedicarboxylic acid, 3-bromo-, 1,2-diethyl ester is a brominated derivative of phthalic acid diethyl ester, characterized by the presence of a bromine substituent at the 3-position of the benzene ring. This compound is primarily utilized as an intermediate in organic synthesis, particularly in the production of specialty chemicals and polymers. The bromine moiety enhances its reactivity, making it valuable for further functionalization or cross-coupling reactions. Its diethyl ester group improves solubility in organic solvents, facilitating handling in synthetic applications. The compound's stability and well-defined structure make it suitable for research and industrial processes requiring precise brominated aromatic building blocks.
1,2-Benzenedicarboxylicacid, 3-bromo-, 1,2-diethyl ester structure
127413-58-5 structure
Product Name:1,2-Benzenedicarboxylicacid, 3-bromo-, 1,2-diethyl ester
CAS No:127413-58-5
MF:C12H13BrO4
MW:301.133223295212
CID:203177
PubChem ID:182851
Update Time:2025-10-29

1,2-Benzenedicarboxylicacid, 3-bromo-, 1,2-diethyl ester Chemical and Physical Properties

Names and Identifiers

    • 1,2-Benzenedicarboxylicacid, 3-bromo-, 1,2-diethyl ester
    • diethyl 3-bromobenzene-1,2-dicarboxylate
    • Diethyl 3-bromophthalate
    • 1,2-Benzenedicarboxylic acid, 3-broMo-, 1,2-diethyl ester
    • DTXSID40155563
    • CS-0444135
    • 127413-58-5
    • Diethyl3-bromophthalate
    • SCHEMBL4626397
    • Inchi: 1S/C12H13BrO4/c1-3-16-11(14)8-6-5-7-9(13)10(8)12(15)17-4-2/h5-7H,3-4H2,1-2H3
    • InChI Key: MNNWYBSNAIKTLH-UHFFFAOYSA-N
    • SMILES: BrC1=CC=CC(C(=O)OCC)=C1C(=O)OCC

Computed Properties

  • Exact Mass: 299.99969
  • Monoisotopic Mass: 299.999722
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 6
  • Complexity: 280
  • 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: 3.2
  • Topological Polar Surface Area: 52.6

Experimental Properties

  • Density: 1.404
  • Boiling Point: 320°Cat760mmHg
  • Flash Point: 147.3°C
  • Refractive Index: 1.535
  • PSA: 52.6

1,2-Benzenedicarboxylicacid, 3-bromo-, 1,2-diethyl ester Pricemore >>

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Additional information on 1,2-Benzenedicarboxylicacid, 3-bromo-, 1,2-diethyl ester

1,2-Benzenedicarboxylic Acid, 3-Bromo-, 1,2-Diethyl Ester: A Comprehensive Overview

The compound with CAS No. 127413-58-5, commonly referred to as 1,2-Benzenedicarboxylic acid, 3-bromo-, 1,2-diethyl ester, is a significant molecule in the field of organic chemistry. This compound is characterized by its unique structure, which includes a benzene ring substituted with two carboxylic acid groups at positions 1 and 2, a bromine atom at position 3, and ethyl ester groups at positions 1 and 2. The presence of these functional groups makes it a versatile compound with potential applications in various industries.

Recent studies have highlighted the importance of benzenedicarboxylic acids in the synthesis of advanced materials. For instance, researchers have explored the use of this compound in the development of high-performance polymers and composites. The ester groups in the molecule facilitate polymerization reactions, making it an ideal precursor for creating materials with enhanced mechanical and thermal properties.

The bromine substitution at position 3 introduces additional reactivity to the molecule. This feature has been exploited in various organic transformations, such as nucleophilic aromatic substitutions and cross-coupling reactions. Recent advancements in catalytic methods have enabled more efficient synthesis of this compound, reducing production costs and improving yield.

In terms of applications, 1,2-Benzenedicarboxylic acid, 3-bromo-, 1,2-diethyl ester has shown promise in the pharmaceutical industry. Its structure allows for the creation of bioactive molecules with potential therapeutic effects. For example, derivatives of this compound have been investigated for their anti-inflammatory and antioxidant properties.

From an environmental perspective, understanding the degradation pathways of this compound is crucial. Studies have demonstrated that under specific conditions, such as UV light or microbial action, the ester groups can undergo hydrolysis, leading to the formation of biodegradable products. This knowledge is essential for developing sustainable manufacturing processes and minimizing environmental impact.

In conclusion, 1,2-Benzenedicarboxylic acid, 3-bromo-, 1,2-diethyl ester (CAS No. 127413-58-5) is a multifaceted compound with wide-ranging applications across various fields. Its unique chemical structure and reactivity make it a valuable tool in organic synthesis and material science. As research continues to uncover new possibilities for this compound, its role in advancing technology and industry is expected to grow significantly.

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