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

Base Information

• Chemical Name: 3-(Chloromethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
• CAS No.: 110704-33-1
• Molecular Formula: C₉H₆Cl₂N₂O
• Molecular Weight: 229.065
• Hs Code.: 2934999090
• European Community (EC) Number: 899-849-5
• DSSTox Substance ID: DTXSID10585515
• Wikidata: Q82477492
• Mol file: 110704-33-1.mol

Synonyms:3-(chloromethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole;110704-33-1;3-Chloromethyl-5-(2-chloro-phenyl)-[1,2,4]oxadiazole;RYRIXIFYINOGIR-UHFFFAOYSA-N;SCHEMBL9674957;DTXSID10585515;MFCD08444943;AKOS005725257;AS-69088;EN300-29584;W11681;Z228588880;3-(Chloromethyl)-5-(2-chlorophenyl)-[1,2,4]oxadiazole

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

Chemical Property:

• Boiling Point: 352.6±52.0 °C(Predicted)
• PKA: -3.21±0.44(Predicted)
• PSA: 38.92000
• Density: 1.400±0.06 g/cm3(Predicted)
• LogP: 3.12880
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 227.9857182
• Heavy Atom Count: 14
• Complexity: 194

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=NC(=NO2)CCl)Cl

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

There total 2 articles about 3-(Chloromethyl)-5-(2-chlorophenyl)-1,2,4-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:

o-chlorobenzoyl chloride (609-65-4) → 3-Chloromethyl-5-(2-chloro-phenyl)-[1,2,4]oxadiazole (110704-33-1)

Guidance literature:

Multi-step reaction with 2 steps

1: DIEA / CH₂Cl₂ / 24 h / 20 °C

2: toluene / 24 h / Heating

With N-ethyl-N,N-diisopropylamine; In dichloromethane; toluene;

DOI:10.1016/j.bmcl.2004.11.044

Reference yield:

C9H8Cl2N2O2 (110704-58-0) → 3-Chloromethyl-5-(2-chloro-phenyl)-[1,2,4]oxadiazole (110704-33-1)

Guidance literature:

In toluene; Heating;

DOI:10.1021/jm00081a006 DOI:10.1016/j.bmcl.2005.10.002

Reference yield: 84.0%

1-Adamantanamine (768-94-5) + 3-Chloromethyl-5-(2-chloro-phenyl)-[1,2,4]oxadiazole (110704-33-1) → N-((5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl)methyl)adamantan-1-amine (1443123-59-8)

Guidance literature:

With triethylamine; cesium iodide; In isopropyl alcohol; Inert atmosphere; Reflux;

DOI:10.1021/acs.jmedchem.5b01910

upstream raw materials:

C₉H₈Cl₂N₂O₂

o-chlorobenzoyl chloride

Downstream raw materials:

{3-[5-(2-Chloro-phenyl)-[1,2,4]oxadiazol-3-ylmethyl]-4-oxo-3,4-dihydro-phthalazin-1-yl}-acetic acid

N-((5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl)methyl)adamantan-1-amine

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