5-(3-Chloropropyl)-3-phenyl-1,2,4-oxadiazole

Base Information

• Chemical Name: 5-(3-Chloropropyl)-3-phenyl-1,2,4-oxadiazole
• CAS No.: 91066-23-8
• Molecular Formula: C11H11 Cl N2 O
• Molecular Weight: 0
• Hs Code.: 2934999090
• European Community (EC) Number: 828-082-0
• DSSTox Substance ID: DTXSID60407172
• Mol file: 91066-23-8.mol

Synonyms:5-(3-chloropropyl)-3-phenyl-1,2,4-oxadiazole;91066-23-8;DTXSID60407172;AKOS008050355;METHYL-D3-TRIPHENYLPHOSPHONIUMBROMIDE;CS-0234340;EN300-14098;Z96092066

Chemical Property of 5-(3-Chloropropyl)-3-phenyl-1,2,4-oxadiazole

Chemical Property:

• Vapor Pressure: 4.96E-05mmHg at 25°C
• Boiling Point: 359.3°Cat760mmHg
• Flash Point: 171.1°C
• PSA: 38.92000
• Density: 1.205g/cm³
• LogP: 2.90800
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 222.0559907
• Heavy Atom Count: 15
• Complexity: 185

Purity/Quality:

98%min ^*data from raw suppliers

5-(3-chloropropyl)-3-phenyl-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=C(C=C1)C2=NOC(=N2)CCCCl

Technology Process of 5-(3-Chloropropyl)-3-phenyl-1,2,4-oxadiazole

There total 4 articles about 5-(3-Chloropropyl)-3-phenyl-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: 83.0%

N-[(4-chlorobutanoyl)oxy]benzenecarboximidamide (95592-53-3) → 5-(3-chloropropyl)-3-phenyl-1,2,4-oxadiazole (91066-23-8)

Guidance literature:

In toluene; for 12h; Reflux; Dean-Stark;

DOI:10.1002/cbdv.201800599

Reference yield:

N-hydroxybenzenecarboximidamide (613-92-3) → 5-(3-chloropropyl)-3-phenyl-1,2,4-oxadiazole (91066-23-8)

Guidance literature:

Multi-step reaction with 2 steps

1: K₂CO₃

2: toluene / Heating

With potassium carbonate; In toluene;

DOI:10.1021/jm50018a009

Reference yield:

benzonitrile (100-47-0) → 5-(3-chloropropyl)-3-phenyl-1,2,4-oxadiazole (91066-23-8)

Guidance literature:

Multi-step reaction with 3 steps

1: hydroxylamine hydrochloride; sodium carbonate / water; ethanol / 8 h / 70 °C

2: acetone / 4 h / 20 °C

3: toluene / 12 h / Reflux; Dean-Stark

With hydroxylamine hydrochloride; sodium carbonate; In ethanol; water; acetone; toluene;

DOI:10.1002/cbdv.201800599

upstream raw materials:

N-(4-chloro-butyryloxy)-benzamidine

N-hydroxybenzenecarboximidamide

benzonitrile

N-[(4-chlorobutanoyl)oxy]benzenecarboximidamide

Downstream raw materials:

1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine

4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]morpholine

diethyl-[3-(3-phenyl-[1,2,4]oxadiazol-5-yl)-propyl]-amine

1-[3-(3-phenyl-[1,2,4]oxadiazol-5-yl)-propyl]-piperidine-4-carboxylic acid amide

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