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

Base Information

• Chemical Name: 5-(Chloromethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
• CAS No.: 60580-24-7
• Molecular Formula: C10H9ClN2O
• Molecular Weight: 208.647
• Hs Code.: 2934999090
• European Community (EC) Number: 852-037-4
• DSSTox Substance ID: DTXSID20368871
• Wikidata: Q82155737
• Mol file: 60580-24-7.mol

Synonyms:5-(chloromethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;60580-24-7;5-(Chloromethyl)-3-(o-tolyl)-1,2,4-oxadiazole;5-Chloromethyl-3-o-tolyl-[1,2,4]oxadiazole;SCHEMBL1544710;DTXSID20368871;BBL025859;MFCD06358646;STK500679;AKOS000111877;VS-08124;BB 0242352;FT-0678969;EN300-11111;A868937;Z57033927

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

Chemical Property:

• Vapor Pressure: 0.000247mmHg at 25°C
• Boiling Point: 334.5°C at 760 mmHg
• Flash Point: 156.1°C
• PSA: 38.92000
• Density: 1.242g/cm³
• LogP: 2.78380
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 208.0403406
• Heavy Atom Count: 14
• Complexity: 191

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1C2=NOC(=N2)CCl

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

There total 5 articles about 5-(Chloromethyl)-3-(2-methylphenyl)-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: 64.0%

N'-hydroxy-2-methylbenzamidine (40312-14-9) + chloroacetyl chloride (79-04-9) → 5-chloromethyl-3-o-tolyl-[1,2,4]oxadiazole (60580-24-7)

Guidance literature:

N'-hydroxy-2-methylbenzamidine; chloroacetyl chloride; With triethylamine; In acetonitrile; at 0 - 20 ℃; for 1h;

With N,N-dimethyl-formamide; In acetonitrile; at 90 - 100 ℃; for 2h;

DOI:10.1002/jhet.4008

Reference yield: 60.0%

C10H11ClN2O2 (111457-51-3) → 5-chloromethyl-3-o-tolyl-[1,2,4]oxadiazole (60580-24-7)

Guidance literature:

In xylene; for 3h; Heating;

Reference yield:

(Z)-N'-hydroxy-2-methylbenzamidine (40312-14-9) → 5-chloromethyl-3-o-tolyl-[1,2,4]oxadiazole (60580-24-7)

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

upstream raw materials:

C₁₀H₁₁ClN₂O₂

(Z)-N'-hydroxy-2-methylbenzamidine

N'-hydroxy-2-methylbenzamidine

chloroacetyl chloride

Downstream raw materials:

[4-Oxo-3-(3-o-tolyl-[1,2,4]oxadiazol-5-ylmethyl)-3,4-dihydro-phthalazin-1-yl]-acetic acid

3-o-tolyl-5-{(5-(3-o-tolyl-1,2,4-oxadiazol-5-yl)methylthio)-(1,3,4-thiadiazol-2-ylthio)methyl}-1,2,4-oxadiazole

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