3-(4-tert-Butylphenoxy)benzaldehyde

Base Information

• Chemical Name: 3-(4-tert-Butylphenoxy)benzaldehyde
• CAS No.: 69770-23-6
• Molecular Formula: C17H18O2
• Molecular Weight: 254.329
• European Community (EC) Number: 274-109-9
• UNII: IW9QVO2DJU
• DSSTox Substance ID: DTXSID5022300
• Nikkaji Number: J318.037I
• Wikidata: Q27280924
• Mol file: 69770-23-6.mol

Synonyms:3-(4-tert-Butylphenoxy)benzaldehyde;69770-23-6;3-(4-(tert-Butyl)phenoxy)benzaldehyde;IW9QVO2DJU;UNII-IW9QVO2DJU;EINECS 274-109-9;3-{[4-(1,1-dimethylethyl)phenyl]oxy}benzaldehyde;Benzaldehyde, 3-[4-(1,1-dimethylethyl)phenoxy]-;3-[4-(tert-butyl)phenoxy]benzaldehyde;3-[4-(1,1-Dimethylethyl)phenoxy]benzaldehyde;3-(4-(1,1-DIMETHYLETHYL)PHENOXY)BENZALDEHYDE;BENZALDEHYDE, 3-(4-(1,1-DIMETHYLETHYL)PHENOXY)-;Benzaldehyde,3-[4-(1,1-dimethylethyl)phenoxy]-;SCHEMBL417164;DTXSID5022300;3(4-t-butyl-phenoxy)benzaldehyde;m-(p-tert-Butyphenoxy)benzaldehyde;STR01804;MFCD00003359;AKOS009158716;3-(4-tert-butyl-phenoxy)-benzaldehyde;3-(4-tert-Butylphenoxy)benzaldehyde, 98%;J318.037I;LS-184982;FT-0641255;3-((4-TERT-BUTYLPHENYL)OXY)BENZALDEHYDE;A836640;Q27280924

Chemical Property of 3-(4-tert-Butylphenoxy)benzaldehyde

Chemical Property:

• Vapor Pressure: 6.98E-06mmHg at 25°C
• Refractive Index: n20/D 1.57(lit.)
• Boiling Point: 377 °C at 760 mmHg
• Flash Point: 158.7 °C
• PSA: 26.30000
• Density: 1.066 g/cm³
• LogP: 4.58890
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 254.130679813
• Heavy Atom Count: 19
• Complexity: 284

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-(4-tert-Butylphenoxy)benzaldehyde 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)OC2=CC=CC(=C2)C=O
• Uses: 3-(4-tert-Butylphenoxy)benzaldehyde was used in high-throughput parallel synthesis of library compounds for early drug discovery. It was also used in purification platform developed by ArQule that is based on reverse phase high performance liquid chromatography separation and mass directed fractionation.

Technology Process of 3-(4-tert-Butylphenoxy)benzaldehyde

There total 2 articles about 3-(4-tert-Butylphenoxy)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: 83.0%

para-tert-butylphenol (98-54-4) + 3-Formylphenylboronic acid (87199-16-4) → 3-(4-tert-Butylphenoxy)-benzaldehyde (69770-23-6)

Guidance literature:

With pyridine; copper diacetate; In dichloromethane; at 20 ℃; for 64.5h; Molecular sieve;

DOI:10.1021/acs.jmedchem.7b00693

Reference yield:

→ 3-(4-tert-Butylphenoxy)-benzaldehyde (69770-23-6)

Guidance literature:

Reference yield: 99.0%

3-(4-tert-Butylphenoxy)-benzaldehyde (69770-23-6) → C17H20O2

Guidance literature:

With sodium tetrahydroborate; In methanol; at 0 ℃; for 0.5h;

DOI:10.1021/acs.jmedchem.7b00693

upstream raw materials:

para-tert-butylphenol

3-Formylphenylboronic acid

Downstream raw materials:

4-methoxy-6-[2-(3-(4-tert-butylphenoxy)phenyl)ethyl]-2H-pyran-2-one

Refernces

• 1、 -. "Compositions containing aromatic aldehydes and their use in treatments". . . Retrieved 2008/06/13.