Cas no 61940-21-4 (2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester)

2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester is a versatile synthetic intermediate used in organic and pharmaceutical chemistry. Its key structural features—a bromomethyl group and a nitro substituent on an aromatic ester—make it valuable for nucleophilic substitution reactions and further functionalization. The ester moiety enhances solubility in organic solvents, facilitating reactions under mild conditions. This compound is particularly useful in constructing complex molecules, such as heterocycles or active pharmaceutical ingredients (APIs), due to its reactivity and selectivity. Its well-defined crystalline form ensures consistent purity, making it suitable for precise synthetic applications. Proper handling is advised due to its potential lachrymatory and irritant properties.
2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester structure
61940-21-4 structure
Product Name:2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester
CAS No:61940-21-4
MF:C9H8BrNO4
MW:274.068121910095
MDL:MFCD04114314
CID:462758
PubChem ID:21708527
Update Time:2025-10-29

2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester Chemical and Physical Properties

Names and Identifiers

    • Methyl 2-(bromomethyl)-6-nitrobenzoate
    • 2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester
    • Benzoic acid, 2-(bromomethyl)-6-nitro-, methyl ester
    • Methyl 2-bromomethyl-6-nitrobenzoate
    • METHYL 2-BROMOMETHYL-6-NITRO-BENZOATE
    • 2-bromomethyl-6-nitro-benzoic acid methyl ester
    • SJJJFLXTGHEZJB-UHFFFAOYSA-N
    • methyl-2-bromomethyl-6-nitrobenzoate
    • AB18050
    • AX8218543
    • AB003917
    • 61940-21-4
    • MFCD04114314
    • SCHEMBL283180
    • AMY39641
    • AKOS015916897
    • Benzoic acid, 2-(bromomethyl)-6-nitro-, methyl ester (9CI, ACI); Methyl 2-(2-bromomethyl)-6-nitrobenzoate; Methyl 2-(Bromomethyl)-6-nitrobenzoate
    • FT-0698689
    • Methyl 2-(bromomethyl)-6-nitro-benzoate
    • SY025375
    • Methyl2-(bromomethyl)-6-nitrobenzoate
    • DS-2420
    • DTXSID70617200
    • DB-073029
    • MDL: MFCD04114314
    • Inchi: 1S/C9H8BrNO4/c1-15-9(12)8-6(5-10)3-2-4-7(8)11(13)14/h2-4H,5H2,1H3
    • InChI Key: SJJJFLXTGHEZJB-UHFFFAOYSA-N
    • SMILES: BrCC1C=CC=C(C=1C(=O)OC)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 272.96400
  • Monoisotopic Mass: 272.96367g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 253
  • 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: 1.3
  • Topological Polar Surface Area: 72.1

Experimental Properties

  • PSA: 72.12000
  • LogP: 2.79950

2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester 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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Additional information on 2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester

Introduction to 2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester (CAS No. 61940-21-4)

2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester (CAS No. 61940-21-4) is a versatile organic compound with significant applications in various fields, including pharmaceuticals, chemical synthesis, and materials science. This compound is characterized by its unique structural features, which include a bromomethyl group, a nitro group, and a methyl ester functional group. These functionalities contribute to its reactivity and utility in a wide range of chemical reactions and processes.

The molecular formula of 2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester is C9H8BrNO4, and its molecular weight is approximately 258.06 g/mol. The compound is typically a white to off-white solid at room temperature and is soluble in common organic solvents such as dichloromethane, acetone, and ethanol. Its physical and chemical properties make it an attractive starting material for the synthesis of more complex molecules.

In the realm of pharmaceutical research, 2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester has garnered attention due to its potential as an intermediate in the synthesis of bioactive compounds. Recent studies have explored its use in the development of novel drugs targeting various diseases. For instance, researchers have utilized this compound to synthesize derivatives with anti-inflammatory, antimicrobial, and anticancer properties. The bromomethyl group provides a reactive site for further functionalization, allowing for the introduction of diverse substituents that can modulate the biological activity of the final product.

The nitro group in 2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester is another key feature that contributes to its utility in organic synthesis. Nitro compounds are known for their ability to undergo reduction reactions, which can lead to the formation of amino groups. This transformation is particularly useful in the synthesis of amino acids and peptides, which are fundamental building blocks of proteins and have numerous applications in biotechnology and medicine.

The methyl ester functionality in 2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester adds another layer of versatility to this compound. Esters are commonly used as protecting groups in organic synthesis, as they can be selectively hydrolyzed under mild conditions to yield carboxylic acids. This property makes 2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester an excellent starting material for the preparation of carboxylic acid derivatives, which are widely used in pharmaceuticals and other industries.

In addition to its applications in pharmaceuticals, 2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester has also found use in materials science. The compound can be incorporated into polymers and other materials to impart specific properties such as enhanced mechanical strength, improved thermal stability, or enhanced optical properties. Recent advancements in polymer chemistry have led to the development of new materials with unique characteristics using this compound as a building block.

The synthesis of 2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester typically involves multi-step processes that require careful control of reaction conditions to ensure high yields and purity. Common synthetic routes include nitration reactions followed by bromination and esterification steps. Advances in green chemistry have also led to the development of more environmentally friendly methods for producing this compound, reducing the use of hazardous reagents and minimizing waste generation.

Safety considerations are paramount when handling 2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester. While it is not classified as a hazardous substance under current regulations, proper precautions should be taken to ensure safe handling and storage. Personal protective equipment (PPE) such as gloves, goggles, and lab coats should be worn when working with this compound to prevent skin contact and inhalation. Additionally, it should be stored in a cool, dry place away from incompatible materials.

In conclusion, 2-Bromomethyl-6-nitrobenzoic Acid Methyl Ester (CAS No. 61940-21-4) is a valuable compound with diverse applications in pharmaceuticals, chemical synthesis, and materials science. Its unique combination of functional groups makes it an attractive starting material for the synthesis of bioactive compounds and advanced materials. Ongoing research continues to uncover new uses for this compound, highlighting its importance in modern chemistry and related fields.

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