5-Chloro-3-phenyl-1,2,4-oxadiazole

Base Information

• Chemical Name: 5-Chloro-3-phenyl-1,2,4-oxadiazole
• CAS No.: 827-44-1
• Molecular Formula: C8H5ClN2O
• Molecular Weight: 180.593
• Hs Code.: 2934999090
• European Community (EC) Number: 800-595-4
• DSSTox Substance ID: DTXSID40508237
• Wikidata: Q72457273
• Mol file: 827-44-1.mol

Synonyms:5-chloro-3-phenyl-1,2,4-oxadiazole;827-44-1;5-chloro-3-phenyl-[1,2,4]oxadiazole;MFCD09971531;SCHEMBL3770905;DTXSID40508237;MOJYPXFSJLVCRN-UHFFFAOYSA-N;AKOS009173392;3-Phenyl-5-chloro-1,2,4-oxadiazole;AB55659;AS-5608;SY092650;FT-0704545;EN300-31649;5-Chloro-3-phenyl-1,2,4-oxadiazole, AldrichCPR;A898125;1,2,4-oxadiazole, 5-chloro-3-phenyl-5-chloro-3-phenyl-1,2,4-oxadiazoleMFCD09971531

Chemical Property of 5-Chloro-3-phenyl-1,2,4-oxadiazole

Chemical Property:

• Melting Point: 37-38℃
• Boiling Point: 110 °C(Press: 15 Torr)
• PKA: -3.87±0.30(Predicted)
• PSA: 38.92000
• Density: 1.328±0.06 g/cm3 (20 ºC 760 Torr)
• LogP: 2.39000
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 180.0090405
• Heavy Atom Count: 12
• Complexity: 150

Purity/Quality:

97% ^*data from raw suppliers

5-chloro-3-phenyl-1,2,4-oxadiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Chloro-3-phenyl-1,2,4-oxadiazole

There total 6 articles about 5-Chloro-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:

(dichloro-phenyl-methyl)-carbonimidic acid dichloride (3472-76-2) → 5-chloro-3-phenyl-1,2,4-oxadiazole (827-44-1)

Guidance literature:

With hydroxylamine hydrochloride; In sulfolane;

DOI:10.1055/s-1972-21944

Reference yield:

N-hydroxybenzamidine (613-92-3) → 5-chloro-3-phenyl-1,2,4-oxadiazole (827-44-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 1,8-diazabicyclo[5.4.0]undec-7-ene / 1,4-dioxane / 16 h / 110 °C

2: calcium chloride; trichlorophosphate / N,N-dimethyl-formamide / 16 h / 110 °C

With 1,8-diazabicyclo[5.4.0]undec-7-ene; calcium chloride; trichlorophosphate; In 1,4-dioxane; N,N-dimethyl-formamide;

Reference yield:

3-phenyl-1,2,4-oxadiazol-5-ol (1456-22-0) → 5-chloro-3-phenyl-1,2,4-oxadiazole (827-44-1)

Guidance literature:

With trichlorophosphate;

upstream raw materials:

(dichloro-phenyl-methyl)-carbonimidic acid dichloride

3-phenyl-1,2,4-oxadiazol-5-ol

phosphorus pentachloride

2-hydroxyimino-2-phenyl-acetohydroximoyl chloride

Downstream raw materials:

1-(3-phenyl-[1,2,4]oxadiazol-5-yl)-1H-benzo[1,2,3]triazole

N-ethyl-3-phenyl-1,2,4-oxadiazol-5-amine

N,N-dimethyl-3-phenyl-1,2,4-oxadiazol-5-amine

5-methylamino-3-phenyl-1,2,4-oxadiazole