2-(2,4,5-Trifluorophenyl)-4,5-dihydro-4,4-dimethyloxazole

Base Information

• Chemical Name: 2-(2,4,5-Trifluorophenyl)-4,5-dihydro-4,4-dimethyloxazole
• CAS No.: 125290-72-4
• Molecular Formula: C11H10 F3 N O
• Molecular Weight: 229.1984096
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80451773
• Nikkaji Number: J2.209.208A
• Wikidata: Q82271984
• Mol file: 125290-72-4.mol

Synonyms:125290-72-4;2-(2,4,5-TRIFLUOROPHENYL)-4,5-DIHYDRO-4,4-DIMETHYLOXAZOLE;4,4-dimethyl-2-(2,4,5-trifluorophenyl)-5H-1,3-oxazole;4,4-Dimethyl-2-(2,4,5-trifluoro-phenyl)-4,5-dihydro-oxazole;2-(2,4,5-trifluorophenyl)-4,4-dimethyl-2-oxazoline;4,4-Dimethyl-2-(2,4,5-trifluorophenyl)-4,5-dihydrooxazole;4,4-Dimethyl-2-(2,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazole;AB3000;SCHEMBL8622918;DTXSID80451773;QNTYWFRSDUCLRD-UHFFFAOYSA-N;MFCD09037938;SB32234;CS-0341929;A805364;4,4-dimethyl-2-(2,4,5-trifluorophenyl)-5H-oxazole;2-(2,4,5-trifluorophenyl)-4, 4-dimethyl-2-oxazoline

Chemical Property of 2-(2,4,5-Trifluorophenyl)-4,5-dihydro-4,4-dimethyloxazole

Chemical Property:

• PSA: 21.59000
• LogP: 2.09490
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 229.07144843
• Heavy Atom Count: 16
• Complexity: 306

Purity/Quality:

97% ^*data from raw suppliers

4,4-Dimethyl-2-(2,4,5-trifluoro-phenyl)-4,5-dihydro-oxazole 97% ^*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)F)F)C

Technology Process of 2-(2,4,5-Trifluorophenyl)-4,5-dihydro-4,4-dimethyloxazole

There total 4 articles about 2-(2,4,5-Trifluorophenyl)-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:

2,4,5-Trifluoro-benzoic acid 2-amino-2-methyl-propyl ester → 2-(2,4,5-trifluorophenyl)-4,4-dimethyl-2-oxazoline (125290-72-4)

Guidance literature:

With thionyl chloride; In chloroform; Yield given; Ambient temperature;

DOI:10.1002/jhet.5570270616

Reference yield:

2,4,5-trifluorobenzoic acid (446-17-3) → 2-(2,4,5-trifluorophenyl)-4,4-dimethyl-2-oxazoline (125290-72-4)

Guidance literature:

Multi-step reaction with 3 steps

1: COCl₂, DMF / CH₂Cl₂ / Ambient temperature

2: CH₂Cl₂ / Ambient temperature

3: SOCl₂ / CHCl₃ / Ambient temperature

With thionyl chloride; N,N-dimethyl-formamide; In dichloromethane; chloroform;

DOI:10.1002/jhet.5570270616

Reference yield:

2,4,5-trifluorobenzoyl chloride (88419-56-1) → 2-(2,4,5-trifluorophenyl)-4,4-dimethyl-2-oxazoline (125290-72-4)

Guidance literature:

Multi-step reaction with 2 steps

1: CH₂Cl₂ / Ambient temperature

2: SOCl₂ / CHCl₃ / Ambient temperature

With thionyl chloride; In dichloromethane; chloroform;

DOI:10.1002/jhet.5570270616

upstream raw materials:

2,4,5-trifluorobenzoic acid

2,4,5-trifluorobenzoyl chloride

Downstream raw materials:

3,4,6-trifluoro-2-methylbenzoic acid

2-methyl-3,4,6-trifluorobenzoyl chloride

3-chloro-2,4,5-trifluoro-6-methylbenzoic acid

3-chloro-2,4,5-trifluoro-6-methylbenzoyl chloride