1'-Oxosafrole

Base Information

• Chemical Name: 1'-Oxosafrole
• CAS No.: 30418-53-2
• Molecular Formula: C10H8 O3
• Molecular Weight: 176.17
• Hs Code.: 2932999099
• UNII: Q53FM79UX6
• DSSTox Substance ID: DTXSID0021092
• Nikkaji Number: J1.019G
• Wikidata: Q63409483
• Mol file: 30418-53-2.mol

Synonyms:1'-oxosafrole

Chemical Property of 1'-Oxosafrole

Chemical Property:

• Vapor Pressure: 0.000946mmHg at 25°C
• Boiling Point: 303.2°Cat760mmHg
• Flash Point: 128.1°C
• PSA: 35.53000
• Density: 1.225g/cm³
• LogP: 1.78400
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 176.047344113
• Heavy Atom Count: 13
• Complexity: 224

Purity/Quality:

99% ^*data from raw suppliers

1'-OXOSAFROLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CC(=O)C1=CC2=C(C=C1)OCO2

Technology Process of 1'-Oxosafrole

There total 15 articles about 1'-Oxosafrole 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: 83.8%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 1-(benzo[d][1,3]dioxol-6-yl)ethanone (3162-29-6) → 1-(benzo[d][1,3]dioxol-5-yl)prop-2-en-1-one (30418-53-2) + 3-chloro-1-(1,2-methylenedioxybenzen-4-yl)-propanone (84707-83-5)

Guidance literature:

formaldehyd; 1-(benzo[d][1,3]dioxol-6-yl)ethanone; With trifluoroacetic acid; diisopropylamine 2,2,2-trifluoroacetic acid salt; In tetrahydrofuran; for 6h; Reflux;

With hydrogenchloride; In water;

DOI:10.1016/j.tetlet.2014.09.079

Reference yield: 80.0%

1-(benzo[d][1,3]dioxol-5-yl)-3-bromopropan-1-one → 1-(benzo[d][1,3]dioxol-5-yl)prop-2-en-1-one (30418-53-2)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 10h;

DOI:10.1016/j.tetlet.2014.10.019

Reference yield: 75.0%

1'-hydroxysafrole (5208-87-7) → 1-(benzo[d][1,3]dioxol-5-yl)prop-2-en-1-one (30418-53-2)

Guidance literature:

With manganese(IV) oxide; In dichloromethane; at 0 ℃; for 0.5h;

DOI:10.1021/ol991151d

upstream raw materials:

Methylenedioxybenzene

methoxypropionyl chloride

acryloyl chloride

1-allyl-3,4-methylenedioxybenzene

Downstream raw materials:

C₂₀H₂₅NO₃