Ethyl 2-(chloromethyl)benzoate

Base Information

• Chemical Name: Ethyl 2-(chloromethyl)benzoate
• CAS No.: 1531-78-8
• Molecular Formula: C10H11ClO2
• Molecular Weight: 198.649
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID30513436
• Nikkaji Number: J33.619J
• Wikidata: Q72473683
• Mol file: 1531-78-8.mol

Synonyms:Ethyl 2-chloromethylbenzoate;1531-78-8;ethyl 2-(chloromethyl)benzoate;ETHYLO-(CHLOROMETHYL)BENZOATE;2-(chloromethyl)-benzoic acid ethyl ester;o-(chloromethyl)benzoic Acid Ethyl Ester;ethyl 2-chloromethyl-benzoate;SCHEMBL2825239;DTXSID30513436;QQOVRPBUAUNBAV-UHFFFAOYSA-N;MFCD00053935;AKOS006275395;2-chloromethyl-benzoic acid ethyl ester;AS-12693;FT-0660339;Methanone, 4-morpholinyl(tetrahydro-2-furanyl)-;A921536

Chemical Property of Ethyl 2-(chloromethyl)benzoate

Chemical Property:

• Appearance/Colour: white crystal powder
• Vapor Pressure: 0.00137mmHg at 25°C
• Refractive Index: 1.523
• Boiling Point: 297.148 °C at 760 mmHg
• Flash Point: 146.543 °C
• PSA: 26.30000
• Density: 1.158 g/cm³
• LogP: 2.60210
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 198.0447573
• Heavy Atom Count: 13
• Complexity: 170

Purity/Quality:

97% ^*data from raw suppliers

Ethyl2-chloromethylbenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=CC=C1CCl

Technology Process of Ethyl 2-(chloromethyl)benzoate

There total 7 articles about Ethyl 2-(chloromethyl)benzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

2-Chloromethylbenzoyl chloride (42908-86-1) → o-(chloromethyl)benzoic acid ethyl ester (1531-78-8)

Guidance literature:

In ethanol;

Reference yield: 45.0%

ethyl 2-methylbenzoate (87-24-1) → o-(chloromethyl)benzoic acid ethyl ester (1531-78-8)

Guidance literature:

With tert-butylhypochlorite; bis(1,10-phenanthroline)silver(I) triflate; In acetonitrile; at 20 ℃; for 48h; regioselective reaction; Inert atmosphere;

DOI:10.1021/acs.orglett.7b00367

Reference yield:

2-benzofuran-1(3H)-one (87-41-2) → o-(chloromethyl)benzoic acid ethyl ester (1531-78-8)

Guidance literature:

Multi-step reaction with 2 steps

1: chlorine; triphenylphosphine / dichloromethane / 0.08 h / Microwave irradiation

2: 1 h / Reflux

With chlorine; triphenylphosphine; In dichloromethane;

DOI:10.3390/molecules15118214

upstream raw materials:

ethanol

2-Chloromethylbenzoyl chloride

ethyl 2-methylbenzoate

ortho-methylbenzoic acid

Downstream raw materials:

2-[(ethoxycarbonylmethyl-methyl-amino)-methyl]-benzoic acid ethyl ester

2-benzofuran-1(3H)-one

N-phenylphthalimidine

2-<4-Methoxy-phenylmercapto-methyl>-benzoesaeure-aethylester

Refernces

A practical and highly efficient synthesis of lennoxamine and related isoindolobenzazepines

10.1016/j.tet.2004.03.049

The research presents a highly efficient synthesis method for lennoxamine and related isoindolobenzazepines, which are alkaloids derived from the Chilean plant Berberis darwinii. The study focuses on an improved approach to synthesizing these compounds through intramolecular condensation of aldehyde isoindolones under basic conditions, followed by catalytic hydrogenation of the resulting dehydroisoindolobenzazepines. Key reactants in the synthesis include aldehyde isoindolones, which are derived from the alkylation-acylation of arylethylamines with ethyl 2-chloromethylbenzoate derivatives. The synthesis involves formylation using dichloromethyl methyl ether and titanium tetrachloride, and the cyclization is performed in refluxing methanolic KOH. The dehydro intermediates are then catalytically hydrogenated to yield the final products. Analyses of the synthesized compounds were conducted using techniques such as 1H and 13C NMR spectroscopy, mass spectrometry, and infrared spectroscopy, with purification through column chromatography and recrystallization from methanol. The research also discusses the structural requirements for successful synthesis, such as the facilitative role of methoxy groups in the cyclization process.

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