5-(2-Chlorophenyl)-1,3-oxazole

Base Information

• Chemical Name: 5-(2-Chlorophenyl)-1,3-oxazole
• CAS No.: 89808-74-2
• Molecular Formula: C9H6ClNO
• Molecular Weight: 179.606
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID40370951
• Wikidata: Q82158142
• ChEMBL ID: CHEMBL4633532
• Mol file: 89808-74-2.mol

Synonyms:5-(2-Chlorophenyl)oxazole;89808-74-2;5-(2-chlorophenyl)-1,3-oxazole;SCHEMBL1363022;CHEMBL4633532;DTXSID40370951;MFCD00084973;AKOS005254940;PS-5267;5-(2-chlorophenyl)oxazole, AldrichCPR;FT-0642143;F71623;A843325

Chemical Property of 5-(2-Chlorophenyl)-1,3-oxazole

Chemical Property:

• Melting Point: 33-35°C
• Boiling Point: 274.7 °C at 760 mmHg
• PKA: 0.17±0.10(Predicted)
• Flash Point: 120 °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: 154

Purity/Quality:

97% ^*data from raw suppliers

5-(2-chlorophenyl)-1,3-oxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=CN=CO2)Cl

Technology Process of 5-(2-Chlorophenyl)-1,3-oxazole

There total 2 articles about 5-(2-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: 91.0%

p-tosylmethyl isocyanide + o-chlorobenzoylformic acid (26118-14-9) → 5-(2-chlorophenyl)-1,3-oxazole (89808-74-2)

Guidance literature:

o-chlorobenzoylformic 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 12h;

DOI:10.1039/c6ra16031j

Reference yield: 81.4%

[(p-methylphenyl)sulfonylmethyl]isonitrile (38622-91-2,36635-61-7) + 2-chloro-benzaldehyde (89-98-5) → 5-(2-chlorophenyl)-1,3-oxazole (89808-74-2)

Guidance literature:

With potassium carbonate; In methanol; at 90 ℃; for 3h;

Reference yield: 75.5%

5-(2-chlorophenyl)-1,3-oxazole (89808-74-2) → 2-chloro-5-(2-chlorophenyl)oxazole

Guidance literature:

5-(2-chlorophenyl)-1,3-oxazole; With lithium hexamethyldisilazane; In tetrahydrofuran; at -70 ℃; for 0.5h; Inert atmosphere;

With hexachloroethane; In tetrahydrofuran; at -70 - 20 ℃; for 1.5h; Inert atmosphere;

upstream raw materials:

o-chlorobenzoylformic acid

[(p-methylphenyl)sulfonylmethyl]isonitrile

2-chloro-benzaldehyde

Downstream raw materials:

C₁₉H₁₃ClN₂OS