4-(1,3-Benzoxazol-2-yl)benzaldehyde

Base Information

• Chemical Name: 4-(1,3-Benzoxazol-2-yl)benzaldehyde
• CAS No.: 27395-93-3
• Molecular Formula: C14H9 N O2
• Molecular Weight: 223.231
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20475190
• Nikkaji Number: J3.150.504F
• Mol file: 27395-93-3.mol

Synonyms:27395-93-3;4-(1,3-benzoxazol-2-yl)benzaldehyde;4-(benzoxazol-2-yl)benzaldehyde;4-benzoxazol-2-yl-benzaldehyde;4-(Benzo[d]oxazol-2-yl)benzaldehyde;SCHEMBL3325211;DTXSID20475190;4-(Benzoxazole-2-yl)benzaldehyde;Benzaldehyde, 4-(2-benzoxazolyl)-;STL196568;AKOS000297269

Chemical Property of 4-(1,3-Benzoxazol-2-yl)benzaldehyde

Chemical Property:

• Boiling Point: 360.5±25.0 °C(Predicted)
• PKA: 0.83±0.10(Predicted)
• PSA: 43.10000
• Density: 1.264±0.06 g/cm3(Predicted)
• LogP: 3.30730
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 223.063328530
• Heavy Atom Count: 17
• Complexity: 273

Purity/Quality:

98% ^*data from raw suppliers

4-(1,3-benzoxazol-2-yl)benzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)C=O

Technology Process of 4-(1,3-Benzoxazol-2-yl)benzaldehyde

There total 15 articles about 4-(1,3-Benzoxazol-2-yl)benzaldehyde 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%

benzoxazole (273-53-0,29791-96-6) + 4-Carboxybenzaldehyde (619-66-9) → 4-benzooxazol-2-yl-benzaldehyde (27395-93-3)

Guidance literature:

With dmap; copper (II)-fluoride; palladium diacetate; 2,2-dimethylpropanoic anhydride; 1,4-di(diphenylphosphino)-butane; In 1,4-dioxane; at 160 ℃; for 15h; chemoselective reaction; Schlenk technique; Inert atmosphere;

DOI:10.1002/anie.202100949

Reference yield: 92.0%

benzoxazole (273-53-0,29791-96-6) + 4-bromo-benzaldehyde (1122-91-4) → 4-benzooxazol-2-yl-benzaldehyde (27395-93-3)

Guidance literature:

With PdCl(1,4-bis(diphenylphosphino)butane)(C₃H₅); caesium carbonate; In Diethyl carbonate; at 130 ℃; for 17h; regioselective reaction; Inert atmosphere;

DOI:10.1039/c0gc00229a

Reference yield: 91.0%

benzoxazole (273-53-0,29791-96-6) + 4-chlorobenzaldehyde (104-88-1) → 4-benzooxazol-2-yl-benzaldehyde (27395-93-3)

Guidance literature:

With copper(l) iodide; potassium phosphate tribasic heptahydrate; palladium diacetate; nixantphos; In N,N-dimethyl-formamide; at 120 ℃; for 24h; chemoselective reaction; Inert atmosphere;

DOI:10.1016/j.tetlet.2019.151316

upstream raw materials:

2-(4-bromomethylphenyl)benzoxazole

4-benzooxazol-2-yl-benzoyl chloride

4-(1,3-benzoxazol-2-yl)benzoic acid

2-(4-methylphenyl)-1,3-benzoxazole