Cas no 1531-78-8 (Ethyl 2-chloromethylbenzoate)

Ethyl 2-chloromethylbenzoate (CAS 22128-62-7) is a versatile organic compound primarily used as an intermediate in pharmaceutical and agrochemical synthesis. Its key structural features include a reactive chloromethyl group and an ester moiety, enabling further functionalization through nucleophilic substitution or ester hydrolysis. The compound exhibits good stability under standard storage conditions and is soluble in common organic solvents, facilitating its use in various reaction systems. Its synthetic utility is particularly notable in the preparation of benzodiazepine derivatives and other heterocyclic frameworks. The ethyl ester group offers a balance between reactivity and handling convenience compared to shorter-chain analogs. Proper handling precautions are advised due to the lachrymatory nature of the chloromethyl group.
Ethyl 2-chloromethylbenzoate structure
Ethyl 2-chloromethylbenzoate structure
Product Name:Ethyl 2-chloromethylbenzoate
CAS No:1531-78-8
MF:C10H11ClO2
MW:198.646142244339
MDL:MFCD00053935
CID:41537
PubChem ID:12937460
Update Time:2025-11-02

Ethyl 2-chloromethylbenzoate Chemical and Physical Properties

Names and Identifiers

    • Ethyl 2-chloromethylbenzoate
    • 2-(Chloromethyl)benzoic acid ethyl ester
    • ETHYL 2-(CHLOROMETHYL)BENZOATE
    • 2-chloromethyl-benzoic acid ethyl ester
    • ethyl o-chloromethylbenzoate
    • 2-CARBETHOXYBENZYL CHLORIDE
    • ETHYL O-(CHLOROMETHYL)BENZOATE
    • ethyl 2-chloromethyl-benzoate
    • o-(chloromethyl)benzoic Acid Ethyl Ester
    • AS-12693
    • SCHEMBL2825239
    • Methanone, 4-morpholinyl(tetrahydro-2-furanyl)-
    • AKOS006275395
    • QQOVRPBUAUNBAV-UHFFFAOYSA-N
    • ETHYLO-(CHLOROMETHYL)BENZOATE
    • 2-(chloromethyl)-benzoic acid ethyl ester
    • MFCD00053935
    • FT-0660339
    • DTXSID30513436
    • A921536
    • 1531-78-8
    • MDL: MFCD00053935
    • Inchi: 1S/C10H11ClO2/c1-2-13-10(12)9-6-4-3-5-8(9)7-11/h3-6H,2,7H2,1H3
    • InChI Key: QQOVRPBUAUNBAV-UHFFFAOYSA-N
    • SMILES: ClCC1C=CC=CC=1C(=O)OCC

Computed Properties

  • Exact Mass: 198.04500
  • Monoisotopic Mass: 198.0447573g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 4
  • Complexity: 170
  • 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: nothing
  • XLogP3: 2.5
  • Topological Polar Surface Area: 26.3?2

Experimental Properties

  • Color/Form: Not determined
  • Density: 1.158
  • Boiling Point: 297.1 °C at 760 mmHg
  • Flash Point: 146.5 °C
  • Refractive Index: 1.523
  • PSA: 26.30000
  • LogP: 2.60210
  • Solubility: Not determined

Ethyl 2-chloromethylbenzoate Security Information

Ethyl 2-chloromethylbenzoate 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 Ethyl 2-chloromethylbenzoate

Comprehensive Guide to Ethyl 2-chloromethylbenzoate (CAS No. 1531-78-8): Properties, Applications, and Market Insights

Ethyl 2-chloromethylbenzoate (CAS No. 1531-78-8) is a specialized organic ester compound widely used in pharmaceutical intermediates, agrochemical synthesis, and fine chemical production. This aromatic ester derivative features a chloromethyl group at the ortho position of the benzoate ring, making it a versatile building block in modern synthetic chemistry. With increasing demand for high-purity chemical intermediates, this compound has gained significant attention from researchers and industrial manufacturers alike.

The molecular structure of Ethyl 2-chloromethylbenzoate combines an ethyl ester functionality with a reactive benzyl chloride moiety, offering unique reactivity patterns. Recent studies in green chemistry applications have explored its potential as a precursor for environmentally friendly synthesis routes. Many researchers are investigating its role in developing biodegradable materials and sustainable chemical processes, aligning with current industry trends toward eco-friendly production methods.

In pharmaceutical applications, CAS 1531-78-8 serves as a key intermediate for various active pharmaceutical ingredients (APIs). Its structural features make it particularly valuable in synthesizing compounds with potential anti-inflammatory and antimicrobial properties. The global pharmaceutical industry's growing focus on precision medicine and targeted drug delivery systems has increased demand for specialized intermediates like Ethyl 2-chloromethylbenzoate.

The compound's physical properties include a molecular weight of 198.63 g/mol, a characteristic aromatic odor, and typical solubility in common organic solvents. These characteristics make it particularly suitable for solution-phase synthesis applications. Recent advancements in flow chemistry technology have demonstrated the compound's compatibility with continuous manufacturing processes, addressing industry needs for scalable production methods.

Quality specifications for Ethyl 2-chloromethylbenzoate typically require high purity levels (>98%), with strict control of impurity profiles for pharmaceutical-grade material. Analytical techniques such as HPLC, GC-MS, and NMR spectroscopy are commonly employed for quality verification. The compound's stability under various storage conditions makes it a reliable reagent for long-term research projects and industrial scale production.

Market analysis indicates steady growth in demand for CAS 1531-78-8, particularly from emerging economies with expanding pharmaceutical manufacturing capabilities. The compound's supply chain has adapted to meet requirements for just-in-time delivery and custom synthesis services. Many suppliers now offer technical support packages alongside the chemical product, reflecting the industry's shift toward value-added services in specialty chemicals.

Recent patent literature reveals innovative applications of Ethyl 2-chloromethylbenzoate in material science, particularly in developing advanced polymeric materials with specific functional properties. Researchers are exploring its use in creating smart coatings and functional surfaces, responding to growing interest in surface modification technologies. These developments position the compound as relevant to multiple high-tech industries beyond its traditional applications.

Safety considerations for handling Ethyl 2-chloromethylbenzoate emphasize standard laboratory precautions including proper ventilation and personal protective equipment. While not classified as hazardous under normal handling conditions, appropriate chemical safety protocols should always be followed. The compound's material safety data sheet (MSDS) provides detailed guidance for safe storage, handling, and disposal procedures.

Future research directions for CAS 1531-78-8 may focus on developing more efficient synthetic routes and exploring novel applications in bioconjugation chemistry and nanomaterial fabrication. The compound's unique structural features offer potential for creating innovative molecular architectures in drug discovery and materials science. As synthetic methodologies advance, Ethyl 2-chloromethylbenzoate will likely maintain its importance as a valuable chemical building block in multiple scientific disciplines.

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