Ethanone, 1-(1,3-benzodioxol-5-yl)-, oxime

Base Information

• Chemical Name: Ethanone, 1-(1,3-benzodioxol-5-yl)-, oxime
• CAS No.: 62681-68-9
• Molecular Formula: C9H9NO3
• Molecular Weight: 179.175
• DSSTox Substance ID: DTXSID70405346
• Mol file: 62681-68-9.mol

Synonyms:Ethanone, 1-(1,3-benzodioxol-5-yl)-, oxime;62681-68-9;N-[1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine;DTXSID70405346;BDSUJNDSNUKNAU-UHFFFAOYSA-N;AKOS017263877;1-Benzo[1,3]dioxol-5-yl-ethanone oxime

Chemical Property of Ethanone, 1-(1,3-benzodioxol-5-yl)-, oxime

Chemical Property:

• PSA: 51.05000
• LogP: 1.61350
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 179.058243149
• Heavy Atom Count: 13
• Complexity: 217

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=NO)C1=CC2=C(C=C1)OCO2

Technology Process of Ethanone, 1-(1,3-benzodioxol-5-yl)-, oxime

There total 5 articles about Ethanone, 1-(1,3-benzodioxol-5-yl)-, oxime 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: 100.0%

1-(benzo[d][1,3]dioxol-6-yl)ethanone (3162-29-6) → 1-(benzo[d][1,3]dioxol-5-yl)ethan-1-one oxime (62681-68-9)

Guidance literature:

With hydroxylamine hydrochloride; triethylamine; In ethanol; for 25h;

DOI:10.1016/j.bmcl.2004.06.035

Reference yield: 90.0%

1-(benzo[d][1,3]dioxol-6-yl)ethanone (3162-29-6) → (E)-1-(benzo[d][1,3]dioxol-5-yl)ethan-1-one oxime (62681-68-9)

Guidance literature:

With hydroxylamine hydrochloride; sodium acetate; In ethanol; water; Reflux;

DOI:10.1016/j.cclet.2021.10.020

Reference yield:

Methylenedioxybenzene (274-09-9) → (E)-1-(benzo[d][1,3]dioxol-5-yl)ethan-1-one oxime (62681-68-9)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminum (III) chloride / dichloromethane / 2 h / -50 °C / Sealed tube; Inert atmosphere

2: potassium carbonate; hydroxylamine hydrochloride / methanol / 16 h / 20 °C / Inert atmosphere

With aluminum (III) chloride; hydroxylamine hydrochloride; potassium carbonate; In methanol; dichloromethane; 1: |Friedel-Crafts Acylation;

DOI:10.3987/COM-20-14321

upstream raw materials:

1-(benzo[d][1,3]dioxol-6-yl)ethanone

3,4-methylenedioxy-trans-cinnamic acid

Methylenedioxybenzene

Downstream raw materials:

1-(benzo[d][1,3]dioxol-6-yl)ethanone

3,4-methylenedioxyacetanilide

1-benzo[1,3]dioxol-5-yl-ethylamine

C₂₁H₁₈NO₃P