2-(Chloromethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

Base Information

• Chemical Name: 2-(Chloromethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
• CAS No.: 50677-29-7
• Molecular Formula: C12H13ClN2O4
• Molecular Weight: 284.699
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10363673
• Wikidata: Q82147420
• Mol file: 50677-29-7.mol

Synonyms:50677-29-7;2-(chloromethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole;2-Chloromethyl-5-(3,4,5-trimethoxy-phenyl)-[1,3,4]oxadiazole;DTXSID10363673;2-chloromethyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole;BBL003598;MFCD03988536;STK520628;AKOS000263842;VS-01372;EN300-05773;SR-01000044058;SR-01000044058-1

Chemical Property of 2-(Chloromethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

Chemical Property:

• Vapor Pressure: 1E-06mmHg at 25°C
• Boiling Point: 415.3°C at 760 mmHg
• PKA: -4.94±0.50(Predicted)
• Flash Point: 205°C
• PSA: 66.61000
• Density: 1.272g/cm³
• LogP: 2.50120
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 284.0563846
• Heavy Atom Count: 19
• Complexity: 271

Purity/Quality:

99% ^*data from raw suppliers

2-(Chloromethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)CCl

Technology Process of 2-(Chloromethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

There total 6 articles about 2-(Chloromethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole 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: 89.0%

5-(3,4,5-trimethoxyphenyl)-1H-tetrazole (91759-55-6) + chloroacetyl chloride (79-04-9) → 2-chloromethyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (50677-29-7)

Guidance literature:

In o-xylene; at 120 - 125 ℃; for 8h;

DOI:10.1007/s11167-005-0389-6

Reference yield: 81.4%

3,4,5-trimethoxybenzohydrazide (3291-03-0) + chloroacetic acid (79-11-8) → 2-chloromethyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (50677-29-7)

Guidance literature:

With trichlorophosphate; for 6h; Reflux;

DOI:10.1016/j.bmcl.2014.09.086

Reference yield:

3,4,5-trimethoxybenzonitrile (1885-35-4) → 2-chloromethyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (50677-29-7)

Guidance literature:

Multi-step reaction with 2 steps

1: NaN₃; NH₄Cl / dimethylformamide / 110 - 120 °C

2: 89 percent / o-xylene / 8 h / 120 - 125 °C

With sodium azide; ammonium chloride; In o-xylene; N,N-dimethyl-formamide;

DOI:10.1007/s11167-005-0389-6

upstream raw materials:

3,4,5-trimethoxybenzohydrazide

chloroacetyl chloride

5-(3,4,5-trimethoxyphenyl)-1H-tetrazole

3,4,5-trimethoxybenzonitrile

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