Oxazole, 2-(3-chlorophenyl)-4,5-dihydro-4,4-dimethyl-

Base Information

• Chemical Name: Oxazole, 2-(3-chlorophenyl)-4,5-dihydro-4,4-dimethyl-
• CAS No.: 80762-49-8
• Molecular Formula: C11H12ClNO
• Molecular Weight: 209.675
• DSSTox Substance ID: DTXSID60445034
• Nikkaji Number: J1.285.654G
• Wikidata: Q82263356
• Mol file: 80762-49-8.mol

Synonyms:2-(3-chlorophenyl)-4,4-dimethyloxazoline;2-(3-Chlorophenyl)-4,4-dimethyl-2-oxazoline;80762-49-8;Oxazole, 2-(3-chlorophenyl)-4,5-dihydro-4,4-dimethyl-;SCHEMBL8491691;DTXSID60445034;RHIGOVYZLUVMOO-UHFFFAOYSA-N;2-(3-chlorophenyl)4,4-dimethyloxazoline;2-(3-chlorophenyl)-4,4-dimethyl-4,5-dihydrooxazole

Chemical Property of Oxazole, 2-(3-chlorophenyl)-4,5-dihydro-4,4-dimethyl-

Chemical Property:

• Melting Point: 78-80 °C
• Boiling Point: 58 °C(Press: 0.02 Torr)
• PKA: 4.28±0.70(Predicted)
• PSA: 21.59000
• Density: 1.18±0.1 g/cm3(Predicted)
• LogP: 2.33100
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 209.0607417
• Heavy Atom Count: 14
• Complexity: 250

Purity/Quality:

2-(3-CHLOROPHENYL)-4,4-DIMETHYL-4,5-DIHYDRO-1,3-OXAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1(COC(=N1)C2=CC(=CC=C2)Cl)C

Technology Process of Oxazole, 2-(3-chlorophenyl)-4,5-dihydro-4,4-dimethyl-

There total 6 articles about Oxazole, 2-(3-chlorophenyl)-4,5-dihydro-4,4-dimethyl- 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: 92.0%

2-Amino-2-methyl-1-propanol (124-68-5) + 3-chlorobenzoate (535-80-8) → 2-(m-chlorophenyl)-4,4-dimethyl-4,5-dihydrooxazole (80762-49-8)

Guidance literature:

3-chlorobenzoate; With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 25 ℃; for 2.5h; Inert atmosphere;

2-Amino-2-methyl-1-propanol; With triethylamine; In dichloromethane; at 25 ℃; for 22h; Inert atmosphere;

DOI:10.1002/ejoc.202100087

Reference yield: 70.0%

3-Chloro-N-(2-hydroxy-1,1-dimethyl-ethyl)-benzamide (701923-86-6) → 2-(m-chlorophenyl)-4,4-dimethyl-4,5-dihydrooxazole (80762-49-8)

Guidance literature:

With thionyl chloride; In dichloromethane; benzene; 1.) reflux, 2.) room temperature, 2.5 h;

DOI:10.1021/ja00229a037

Reference yield: 69.0%

4,4-dimethyl-2-oxazoline (30093-99-3) + 3-iodochlorobenzene (625-99-0) → 2-(m-chlorophenyl)-4,4-dimethyl-4,5-dihydrooxazole (80762-49-8)

Guidance literature:

With copper(l) iodide; dimethylaminoacetic acid; lithium tert-butoxide; In diethyl ether; at 25 - 27 ℃; for 16h; Inert atmosphere; Sealed tube; Irradiation;

DOI:10.1002/anie.201512027

upstream raw materials:

3-Chloro-N-(2-hydroxy-1,1-dimethyl-ethyl)-benzamide

m-Chlorobenzoyl chloride

3-chlorobenzoate

2-(3-chloro-phenyl)-4,4-dimethyl-oxazolidine

Downstream raw materials:

4,4-Dimethyl-2-(11-oxa-tricyclo[6.2.1.0^2,7]undeca-2⁽⁷⁾,3,5,9-tetraen-3-yl)-4,5-dihydro-oxazole

3-(4,4-Dimethyl-4,5-dihydro-oxazol-2-yl)-2-pentyl-benzonitrile

3-(4,4-Dimethyl-4,5-dihydro-oxazol-2-yl)-2-heptyl-benzonitrile

3-(4,4-Dimethyl-4,5-dihydro-oxazol-2-yl)-2-methyl-benzonitrile

Refernces

• 1、 Yang, Fanzhi,Koeller, Julian,Ackermann, Lutz. "Photoinduced Copper-Catalyzed C-H Arylation at Room Temperature". supporting information. p. 4759 - 4762. Retrieved 2016/04/19.