2-(2,4,5-Trifluoro-3-methoxyphenyl)-4,5-dihydro-4,4-dimethyloxazole

Base Information

• Chemical Name: 2-(2,4,5-Trifluoro-3-methoxyphenyl)-4,5-dihydro-4,4-dimethyloxazole
• CAS No.: 865246-09-9
• Molecular Formula: C12H12 F3 N O2
• Molecular Weight: 259.2243896
• DSSTox Substance ID: DTXSID20479850
• Nikkaji Number: J2.209.205G
• Wikidata: Q82314146
• Mol file: 865246-09-9.mol

Synonyms:865246-09-9;2-(2,4,5-TRIFLUORO-3-METHOXYPHENYL)-4,5-DIHYDRO-4,4-DIMETHYLOXAZOLE;4,4-Dimethyl-2-(2,4,5-trifluoro-3-methoxyphenyl)-4,5-dihydrooxazole;DTXSID20479850;A841703;4,4-dimethyl-2-(2,4,5-trifluoro-3-methoxyphenyl)-5H-oxazole;4,4-dimethyl-2-[2,4,5-tris(fluoranyl)-3-methoxy-phenyl]-5H-1,3-oxazole;4,4-Dimethyl-2-(2,4,5-trifluoro-3-methoxyphenyl)-4,5-dihydro-1,3-oxazole

Chemical Property of 2-(2,4,5-Trifluoro-3-methoxyphenyl)-4,5-dihydro-4,4-dimethyloxazole

Chemical Property:

• Boiling Point: 305.9±42.0 °C(Predicted)
• PKA: 1.89±0.70(Predicted)
• PSA: 30.82000
• Density: 1.30±0.1 g/cm3(Predicted)
• LogP: 2.10350
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 259.08201311
• Heavy Atom Count: 18
• Complexity: 348

Purity/Quality:

97% ^*data from raw suppliers

2-(2,4,5-TRIFLUORO-3-METHOXYPHENYL)-4,5-DIHYDRO-4,4-DIMETHYLOXAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(COC(=N1)C2=CC(=C(C(=C2F)OC)F)F)C

Technology Process of 2-(2,4,5-Trifluoro-3-methoxyphenyl)-4,5-dihydro-4,4-dimethyloxazole

There total 4 articles about 2-(2,4,5-Trifluoro-3-methoxyphenyl)-4,5-dihydro-4,4-dimethyloxazole 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:

N-(2-chloro-1,1-dimethyl-ethyl)-2,4,5-trifluoro-3-methoxy-benzamide → 2-(2,4,5-trifluoro-3-methoxyphenyl)-4,4-dimethyl-oxazoline (865246-09-9)

Guidance literature:

With sodium hydroxide; In water; at 20 ℃; pH=8;

DOI:10.1016/j.tet.2005.06.078

Reference yield:

2,4,5-trifluoro-N-(2-hydroxy-1,1-dimethyl-ethyl)-3-methoxy-benzamide (865246-27-1) → 2-(2,4,5-trifluoro-3-methoxyphenyl)-4,4-dimethyl-oxazoline (865246-09-9)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride / CHCl₃ / 20 °C

2: 2.56 g / sodium hydroxide / H₂O / 20 °C / pH 8

With sodium hydroxide; thionyl chloride; In chloroform; water;

DOI:10.1016/j.tet.2005.06.078

Reference yield:

3-methoxy-2,4,5-trifluorobenzoic acid (112811-65-1) → 2-(2,4,5-trifluoro-3-methoxyphenyl)-4,4-dimethyl-oxazoline (865246-09-9)

Guidance literature:

Multi-step reaction with 4 steps

1: oxalyl chloride / dimethylformamide / 24 h / 20 °C

2: 4.30 g / CH₂Cl₂ / 48 h / 20 °C

3: thionyl chloride / CHCl₃ / 20 °C

4: 2.56 g / sodium hydroxide / H₂O / 20 °C / pH 8

With sodium hydroxide; thionyl chloride; oxalyl dichloride; In dichloromethane; chloroform; water; N,N-dimethyl-formamide;

DOI:10.1016/j.tet.2005.06.078

upstream raw materials:

2,4,5-trifluoro-N-(2-hydroxy-1,1-dimethyl-ethyl)-3-methoxy-benzamide

3-methoxy-2,4,5-trifluorobenzoic acid

2,4,5-trifluoro-3-methoxybenzoyl chloride

Downstream raw materials:

2-(6-ethyl-2,4,5-trifluoro-3-methoxy-phenyl)-4,4-dimethyl-oxazoline

Refernces