3-(4-Tert-butylphenyl)-5-(chloromethyl)-1,2,4-oxadiazole

Base Information

• Chemical Name: 3-(4-Tert-butylphenyl)-5-(chloromethyl)-1,2,4-oxadiazole
• CAS No.: 175204-40-7
• Molecular Formula: C₁₃H₁₅ClN₂O
• Molecular Weight: 250.728
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90381835
• Wikidata: Q82172942
• Mol file: 175204-40-7.mol

Synonyms:175204-40-7;3-(4-tert-butylphenyl)-5-(chloromethyl)-1,2,4-oxadiazole;3-[4-(Tert-Butyl)Phenyl]-5-(Chloromethyl)-1,2,4-Oxadiazole;3-(4-tert-Butylphenyl)-5-chloromethyl-[1,2,4]oxadiazole;3-(4-(tert-Butyl)phenyl)-5-(chloromethyl)-1,2,4-oxadiazole;1,2,4-Oxadiazole,5-(chloromethyl)-3-[4-(1,1-dimethylethyl)phenyl]-;SCHEMBL2245578;3-(4-tert-Butylphenyl)-5-chloromethyl-1,2,4-oxadiazole;DTXSID90381835;MFCD00124908;STL195404;AKOS004119123;AS-5736;BB 0242373;FT-0614832;3-(4-tert-Butyl-phenyl)-5-chloromethyl-[1,2,4]o xadiazole

Chemical Property of 3-(4-Tert-butylphenyl)-5-(chloromethyl)-1,2,4-oxadiazole

Chemical Property:

• Vapor Pressure: 9E-05mmHg at 25°C
• Melting Point: 46 °C
• Boiling Point: 350.2°Cat760mmHg
• Flash Point: 165.6°C
• PSA: 38.92000
• Density: 1.148g/cm³
• LogP: 3.77290
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 250.0872908
• Heavy Atom Count: 17
• Complexity: 246

Purity/Quality:

98%min ^*data from raw suppliers

3-(4-tert-Butylphenyl)-5-chloromethyl-[1,2,4]oxadiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R34:Causes burns.
• Hazard Codes: C:Corrosive
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C2=NOC(=N2)CCl

Technology Process of 3-(4-Tert-butylphenyl)-5-(chloromethyl)-1,2,4-oxadiazole

There total 2 articles about 3-(4-Tert-butylphenyl)-5-(chloromethyl)-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:

(Z)-4-(tert-butyl)-N'-hydroxybenzimidamide (175204-39-4) → 5-(chloromethyl)-3-[4-(1,1-dimethylethyl)phenyl]-1,2,4-oxadiazole (175204-40-7)

Guidance literature:

Multi-step reaction with 2 steps

1: diisopropylethylamine / CH₂Cl₂ / 24 h / 20 °C

2: toluene / 24 h / Heating

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

DOI:10.1016/j.bmcl.2004.09.077

Reference yield:

C13H17ClN2O2 (287176-58-3) → 5-(chloromethyl)-3-[4-(1,1-dimethylethyl)phenyl]-1,2,4-oxadiazole (175204-40-7)

Guidance literature:

In toluene; for 24h; Heating;

DOI:10.1016/j.bmcl.2004.09.077

Reference yield:

(2S)-1-(2-methylbenzothiazol-5-yloxy)-3-piperazine-1-yl-propan-2-ol (601484-23-5) + 5-(chloromethyl)-3-[4-(1,1-dimethylethyl)phenyl]-1,2,4-oxadiazole (175204-40-7) → (2S)-3-[4-({3-[4-(tert-butyl)phenyl](1,2,4-oxadiazol-5-yl)}methyl)piperazinyl]-1-(2-methylbenzothiazol-5-yloxy)propan-2-ol (601484-24-6)

Guidance literature:

In ethanol; trimethylamine;

upstream raw materials:

C₁₃H₁₇ClN₂O₂

(Z)-4-(tert-butyl)-N'-hydroxybenzimidamide

Downstream raw materials:

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