4-(Chloromethyl)-2-(4-nitrophenyl)-1,3-oxazole

Base Information

• Chemical Name: 4-(Chloromethyl)-2-(4-nitrophenyl)-1,3-oxazole
• CAS No.: 39867-96-4
• Molecular Formula: C10H7ClN2O3
• Molecular Weight: 238.63
• DSSTox Substance ID: DTXSID00574039
• Wikidata: Q82462924
• Mol file: 39867-96-4.mol

Synonyms:39867-96-4;4-(chloromethyl)-2-(4-nitrophenyl)-1,3-oxazole;Oxazole, 4-(chloromethyl)-2-(4-nitrophenyl)-;4-(Chloromethyl)-2-(4-nitrophenyl)-1,3-oxazole (>90%);DTXSID00574039;AB64578;EN300-120263;G49536

Chemical Property of 4-(Chloromethyl)-2-(4-nitrophenyl)-1,3-oxazole

Chemical Property:

• Melting Point: 132 - 135° C
• PSA: 71.85000
• LogP: 3.51180
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 238.0145198
• Heavy Atom Count: 16
• Complexity: 251

Purity/Quality:

4-(Chloromethyl)-2-(4-nitrophenyl)-1,3-oxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NC(=CO2)CCl)[N+](=O)[O-]
• Uses: 4-(Chloromethyl)-2-(4-nitrophenyl)-1,3-oxazole (>90%) can be used as PET radiotracers.

Technology Process of 4-(Chloromethyl)-2-(4-nitrophenyl)-1,3-oxazole

There total 4 articles about 4-(Chloromethyl)-2-(4-nitrophenyl)-1,3-oxazole 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: 32.0%

1,3-Dichloroacetone (534-07-6) + 4-nitrobenzamide (619-80-7) → 4-(chloromethyl)-2-(4-nitrophenyl)oxazole (39867-96-4)

Guidance literature:

In propylene glycol; dimethyl sulfoxide; for 1h; Reflux;

DOI:10.3390/molecules23102522

Reference yield:

4-nitro-benzoic acid (62-23-7) → 4-(chloromethyl)-2-(4-nitrophenyl)oxazole (39867-96-4)

Guidance literature:

Multi-step reaction with 3 steps

1: triethylamine; thionyl chloride / 1 h / Radiolysis

2: ammonium hydroxide / water; dichloromethane / 4 h / 20 °C

3: 5 h / 200 °C

With ammonium hydroxide; thionyl chloride; triethylamine; In dichloromethane; water;

DOI:10.1021/mp5008103

Reference yield:

4-nitro-benzoyl chloride (122-04-3) → 4-(chloromethyl)-2-(4-nitrophenyl)oxazole (39867-96-4)

Guidance literature:

Multi-step reaction with 2 steps

1: ammonium hydroxide / water; dichloromethane / 4 h / 20 °C

2: 5 h / 200 °C

With ammonium hydroxide; In dichloromethane; water;

DOI:10.1021/mp5008103

upstream raw materials:

C-[2-(4-nitro-phenyl)-oxazol-4-yl]-methylamine; monohydrochloride

1,3-Dichloroacetone

4-nitrobenzamide

4-nitro-benzoic acid

Downstream raw materials:

1-[2-(4-nitro-phenyl)-oxazol-4-ylmethyl]-1,3,5,7-tetraaza-adamantanium; chloride

2-(4-nitro-phenyl)-oxazole-4-carbaldehyde

5-bromo-4-chloromethyl-2-(4-nitro-phenyl)-oxazole

[2-(4-nitro-phenyl)-oxazol-4-yl]-methanol

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