1-(Benzo[d]isoxazol-3-yl)ethanone

Base Information

• Chemical Name: 1-(Benzo[d]isoxazol-3-yl)ethanone
• CAS No.: 75290-76-5
• Molecular Formula: C₉H₇NO₂
• Molecular Weight: 161.16
• DSSTox Substance ID: DTXSID70507516
• Nikkaji Number: J3.092.832F
• Wikidata: Q82363781
• Mol file: 75290-76-5.mol

Synonyms:1-(benzo[d]isoxazol-3-yl)ethanone;75290-76-5;1-(1,2-BENZOXAZOL-3-YL)ETHANONE;Ethanone,1-(1,2-benzisoxazol-3-yl)-;SCHEMBL3434886;DTXSID70507516;CWYBQMWNAJFPNS-UHFFFAOYSA-N;1-(1,2-benzisoxazol-3-yl)ethanone;1-(1,2-Benzoxazol-3-yl)ethan-1-one;A936913

Chemical Property of 1-(Benzo[d]isoxazol-3-yl)ethanone

Chemical Property:

• PSA: 43.10000
• LogP: 2.03040
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 161.047678466
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=NOC2=CC=CC=C21

Technology Process of 1-(Benzo[d]isoxazol-3-yl)ethanone

There total 9 articles about 1-(Benzo[d]isoxazol-3-yl)ethanone 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: 93.1%

3-(2-Methyl-[1,3]dithian-2-yl)-benzo[d]isoxazole (78555-71-2) → 1-(benzo[d]isoxazol-3-yl)ethanone (75290-76-5)

Guidance literature:

With boron trifluoride diethyl etherate; water; mercury(II) oxide; In tetrahydrofuran; for 16h; Ambient temperature;

Reference yield: 84.0%

methyl benzo[d]isoxazole-3-carboxylate (1082682-56-1) + methylmagnesium bromide (75-16-1) → 1-(benzo[d]isoxazol-3-yl)ethanone (75290-76-5)

Guidance literature:

methyl benzo[d]isoxazole-3-carboxylate; methylmagnesium bromide; In tetrahydrofuran; at -78 ℃; for 3h; Inert atmosphere;

With ammonium chloride; In tetrahydrofuran; water; at -78 - 20 ℃;

DOI:10.1016/j.tetlet.2012.05.006

Reference yield: 71.0%

→ 1-(benzo[d]isoxazol-3-yl)ethanone (75290-76-5)

Guidance literature:

upstream raw materials:

3-(2-Methyl-[1,3]dithian-2-yl)-benzo[d]isoxazole

2-chlorobenzonitrile oxide

(2-Chloro-phenyl)-(2-methyl-[1,3]dithian-2-yl)-methanone oxime

1-(1,2-benzisoxazol-3-yl)ethanol

Downstream raw materials:

2-[3-(2-benzo[d] isoxazol-3-ylimidazo[1,2-a]pyridin-6-yl)phenyl]propan-2-ol