Methyl 3-(morpholin-4-ylmethyl)benzoate

Base Information

• Chemical Name: Methyl 3-(morpholin-4-ylmethyl)benzoate
• CAS No.: 190660-95-8
• Molecular Formula: C13H17 N O3
• Molecular Weight: 235.283
• Hs Code.: 29349990
• DSSTox Substance ID: DTXSID90331370
• Wikidata: Q82096526
• Mol file: 190660-95-8.mol

Synonyms:190660-95-8;methyl 3-(morpholin-4-ylmethyl)benzoate;Methyl 3-(morpholinomethyl)benzoate;Benzoic acid, 3-(4-morpholinylmethyl)-, methyl ester;MFCD07772832;methyl 3-[(morpholin-4-yl)methyl]benzoate;SCHEMBL1013481;DTXSID90331370;YLFWRCNFZKUNOE-UHFFFAOYSA-N;AKOS015950569;SY005959;TS-00659;CS-0449407;FT-0734420;A880402;W-206407;Z54750022

Chemical Property of Methyl 3-(morpholin-4-ylmethyl)benzoate

Chemical Property:

• Vapor Pressure: 8.2E-05mmHg at 25°C
• Melting Point: 46 °C
• Refractive Index: 1.543
• Boiling Point: 341.2°Cat760mmHg
• Flash Point: 160.1°C
• PSA: 38.77000
• Density: 1.149g/cm³
• LogP: 1.24330
• Storage Temp.: 2-8°C
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 235.12084340
• Heavy Atom Count: 17
• Complexity: 251

Purity/Quality:

99%, ^*data from raw suppliers

Methyl3-(Morpholinomethyl)benzoate ^*data from reagent suppliers

Safty Information:

• Statements: 22-34
• Safety Statements: 22-26-45-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC(=C1)CN2CCOCC2

Technology Process of Methyl 3-(morpholin-4-ylmethyl)benzoate

There total 4 articles about Methyl 3-(morpholin-4-ylmethyl)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: 99.0%

morpholine (110-91-8,99108-56-2) + 3-methoxycarbonylbenzyl bromide (1129-28-8) → methyl 3-((morpholin-4-yl)methyl)benzoate (190660-95-8)

Guidance literature:

With potassium carbonate; sodium iodide; In acetonitrile; at 80 ℃; for 20h;

DOI:10.3390/ph14050412

Reference yield:

1-methoxycarbonyl-3-methylbenzene (99-36-5) → methyl 3-((morpholin-4-yl)methyl)benzoate (190660-95-8)

Guidance literature:

Multi-step reaction with 2 steps

1: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 16 h / 80 °C

2: N-ethyl-N,N-diisopropylamine / acetonitrile / 1 h / 20 °C

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); N-ethyl-N,N-diisopropylamine; In tetrachloromethane; acetonitrile;

Reference yield:

m-Toluic acid (99-04-7) → methyl 3-((morpholin-4-yl)methyl)benzoate (190660-95-8)

Guidance literature:

Multi-step reaction with 3 steps

1: thionyl chloride / 5 °C / Heating / reflux

2: N-Bromosuccinimide / dibenzoyl peroxide / tetrachloromethane / 5 h / 50 °C / Heating / reflux

3: triethylamine / ethanol / 0 - 20 °C

With N-Bromosuccinimide; thionyl chloride; triethylamine; dibenzoyl peroxide; In tetrachloromethane; ethanol;

upstream raw materials:

morpholine

3-methoxycarbonylbenzyl bromide

1-methoxycarbonyl-3-methylbenzene

m-Toluic acid

Downstream raw materials:

(3-(morpholinomethyl)phenyl)methanol

3-((morpholin-4-yl)methyl)benzoic acid

3-(morpholinomethyl)benzoyl chloride

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