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

Base Information

• Chemical Name: 5-(Chloromethyl)-3-(3-fluorophenyl)-1,2,4-oxadiazole
• CAS No.: 601484-33-7
• Molecular Formula: C9H6ClFN2O
• Molecular Weight: 212.611
• European Community (EC) Number: 845-659-2
• Mol file: 601484-33-7.mol

Synonyms:5-(CHLOROMETHYL)-3-(3-FLUOROPHENYL)-1,2,4-OXADIAZOLE;601484-33-7;MFCD09034177;SCHEMBL1544532;OFVIHHHWOQCWEK-UHFFFAOYSA-N;BZA48433;STL183246;AKOS004119137;AB49417;MCULE-1307221983;AS-39546;SY164228;DB-306254;EN300-185429;5-Chloromethyl-3-(3-fluoro-phenyl)-[1,2,4]oxadiazole;5-(Chloromethyl)-3-(3-fluorophenyl)-1,2,4-oxadiazole, AldrichCPR

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

Chemical Property:

• PSA: 38.92000
• LogP: 2.61450
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 212.0152687
• Heavy Atom Count: 14
• Complexity: 196

Purity/Quality:

99%, ^*data from raw suppliers

5-(Chloromethyl)-3-(3-fluorophenyl)-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(=CC(=C1)F)C2=NOC(=N2)CCl

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

There total 7 articles about 5-(Chloromethyl)-3-(3-fluorophenyl)-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: 60.0%

3-fluoro-N-hydroxybenzene-1-carboximidamide (54872-79-6) + chloroacetic acid (79-11-8) → 5-(chloromethyl)-3-(3-fluorophenyl)-1,2,4-oxadiazole (601484-33-7)

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20 ℃;

Reference yield:

C9H8ClFN2O2 (844498-76-6) → 5-(chloromethyl)-3-(3-fluorophenyl)-1,2,4-oxadiazole (601484-33-7)

Guidance literature:

In xylene; at 135 ℃; for 1h;

Reference yield:

m-Fluorobenzonitrile (403-54-3) + chloroacetyl chloride (79-04-9) + (Z)-3-fluoro-N'-hydroxybenzimidamide (1319746-46-7) → 5-(chloromethyl)-3-(3-fluorophenyl)-1,2,4-oxadiazole (601484-33-7)

Guidance literature:

With hydroxylamine hydrochloride; triethylamine; N-ethyl-N,N-diisopropylamine; In 1,1-dichloroethane; ethanol; ethyl acetate;

upstream raw materials:

C₉H₈ClFN₂O₂

3-fluoro-N-hydroxybenzene-1-carboximidamide

chloroacetic acid

chloroacetyl chloride

Downstream raw materials:

(R)-1-(3-(3-fluoro-phenyl)-[1,2,4]oxadiazol-5-ylmethyl)-3-((S)-2-phenyl-2-piperidin-1-yl-propionyloxy)-1-azonia-bicyclo[2.2.2]octane choride

(2S)-3-(4-{[3-(3-fluorophenyl)(1,2,4-oxadiazol-5-yl)]methyl}piperazinyl)-1-(2-methylbenzothiazol-5-yloxy)propan-2-ol

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