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

Base Information

• Chemical Name: 5-(Chloromethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
• CAS No.: 721428-34-8
• Molecular Formula: C9H6 Cl F N2 O
• Molecular Weight: 212.611
• Hs Code.: 2934999090
• European Community (EC) Number: 676-083-8
• DSSTox Substance ID: DTXSID80368958
• Wikidata: Q82155875
• Mol file: 721428-34-8.mol

Synonyms:721428-34-8;5-(chloromethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole;5-Chloromethyl-3-(4-fluoro-phenyl)-[1,2,4]oxadiazole;5-chloromethyl-3-(4-fluorophenyl)-[1,2,4]oxadiazole;5-chloromethyl-3-(4-fluorophenyl)-1,2,4-oxadiazole;SCHEMBL2107628;DTXSID80368958;MFCD06366746;STL353112;AKOS000202272;AB23757;AC-9249;AM804280;AS-37255;BB 0242355;CS-0036501;EN300-11453;Z57046963;5-Chloromethyl-3-(4-fluoro-phenyl)-[1,2,4]oxa diazole

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

Chemical Property:

• Melting Point: 31-32 °C(Solv: hexane (110-54-3))
• Boiling Point: 311.5±52.0 °C(Predicted)
• PKA: -2.57±0.37(Predicted)
• Density: 1.364±0.06 g/cm3(Predicted)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 212.0152687
• Heavy Atom Count: 14
• Complexity: 188

Purity/Quality:

97% ^*data from raw suppliers

5-Chloromethyl-3-(4-fluoro-phenyl)-[1,2,4]oxadiazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NOC(=N2)CCl)F
• Uses: 5-Chloromethyl-3-(4-fluoro-phenyl)-[1,2,4]oxadiazole

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

There total 8 articles about 5-(Chloromethyl)-3-(4-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: 95.0%

4-fluoro-benzamidoxime (22179-78-8) + chloroacetyl chloride (79-04-9) → 3-(4-fluorophenyl)-5-(chloromethyl)-1,2,4-oxadiazole (721428-34-8)

Guidance literature:

With triethylamine; In benzene; for 10h; Reflux;

DOI:10.1016/j.ejmech.2011.12.028

Reference yield: 89.0%

4-fluorobenzoyl hydrazide (456-06-4) + 2-chloro-1,1,1-trimethoxyethane (74974-54-2) → 3-(4-fluorophenyl)-5-(chloromethyl)-1,2,4-oxadiazole (721428-34-8)

Guidance literature:

With acetic acid; at 160 ℃; for 0.5h; Microwave;

Reference yield: 89.0%

4-fluorobenzoyl hydrazide (456-06-4) → 3-(4-fluorophenyl)-5-(chloromethyl)-1,2,4-oxadiazole (721428-34-8)

Guidance literature:

With acetic acid; In 2-chloro-1,1,1-trimethoxyethane;

upstream raw materials:

C₉H₈ClFN₂O₂

4-fluorobenzoyl hydrazide

2-chloro-1,1,1-trimethoxyethane

(Z)-4-fluoro-N'-hydroxybenzimidamide

Downstream raw materials:

C₁₇H₁₀FN₃O₃

{5-chloro-2-[(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-methoxy]-phenyl}-(phenyl)-methanone

(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methylamine