5-(4-Chlorophenyl)-1,3-oxazole

Base Information

• Chemical Name: 5-(4-Chlorophenyl)-1,3-oxazole
• CAS No.: 1008-94-2
• Molecular Formula: C9H6 Cl N O
• Molecular Weight: 179.606
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90512026
• Nikkaji Number: J864.570A
• Wikidata: Q82371100
• Mol file: 1008-94-2.mol

Synonyms:5-(4-Chlorophenyl)-1,3-oxazole;1008-94-2;5-(4-CHLOROPHENYL)OXAZOLE;Oxazole, 5-(4-chlorophenyl)-;5-(4-chlorophenyl) oxazole;5-(p-Chlorophenyl)oxazole;MFCD09258870;SCHEMBL472353;5-(4-chloro-phenyl)-oxazole;DTXSID90512026;BDBM600912;US11634391, Compound 151;AKOS005254931;TS-02505;FT-0737540

Chemical Property of 5-(4-Chlorophenyl)-1,3-oxazole

Chemical Property:

• Vapor Pressure: 0.003mmHg at 25°C
• Refractive Index: 1.56
• Boiling Point: 297.2°Cat760mmHg
• Flash Point: 133.5°C
• PSA: 26.03000
• Density: 1.258g/cm³
• LogP: 2.99500
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 179.0137915
• Heavy Atom Count: 12
• Complexity: 146

Purity/Quality:

97% ^*data from raw suppliers

5-(4-Chlorophenyl)-1,3-oxazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CN=CO2)Cl

Technology Process of 5-(4-Chlorophenyl)-1,3-oxazole

There total 14 articles about 5-(4-Chlorophenyl)-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: 95.0%

[(p-methylphenyl)sulfonylmethyl]isonitrile (38622-91-2,36635-61-7) + para-Chlorobenzyl alcohol (873-76-7) → 5-(4-chloro-phenyl)-oxazole (1008-94-2)

Guidance literature:

With 1,3-dimethylbarbituric acid; potassium hydroxide; In acetonitrile; at 80 ℃;

DOI:10.1016/j.tet.2018.02.046

Reference yield: 93.0%

p-tosylmethyl isocyanide + 4-chlorophenylglyoxylic acid (7099-88-9) → 5-(4-chloro-phenyl)-oxazole (1008-94-2)

Guidance literature:

4-chlorophenylglyoxylic acid; With potassium hydroxide; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

p-tosylmethyl isocyanide; With 1,10-Phenanthroline; copper(l) chloride; In 1,2-dimethoxyethane; at 80 ℃; for 4h;

DOI:10.1039/c6ra16031j

Reference yield: 88.0%

4-chlorobenzaldehyde (104-88-1) + 1-(isocyanomethyloxy)benzotriazole (195711-05-8) → 5-(4-chloro-phenyl)-oxazole (1008-94-2)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; for 2h; Ambient temperature;

DOI:10.1248/cpb.45.1369

upstream raw materials:

5-p-chlorophenyl-4-tosyl-2-oxazoline

4-chlorobenzaldehyde

1-(isocyanomethyloxy)benzotriazole

[(p-methylphenyl)sulfonylmethyl]isonitrile

Downstream raw materials:

5-(p-chlorophenyl)-2-(trimethylsilyl)oxazole

C₁₂H₁₄ClNOSi

(E)-5-(4-chlorophenyl)-2-(4-octen-4-yl)oxazole

5-(4-chlorophenyl)-2-cyclohexyloxazole