1-(1,3-Benzodioxol-5-yl)-3-chloropropan-1-one

Base Information

• Chemical Name: 1-(1,3-Benzodioxol-5-yl)-3-chloropropan-1-one
• CAS No.: 84707-83-5
• Molecular Formula: C10H9ClO3
• Molecular Weight: 212.633
• NSC Number: 113081
• UNII: ZB688JXS6A
• DSSTox Substance ID: DTXSID90297008
• Wikidata: Q82037906
• Mol file: 84707-83-5.mol

Synonyms:84707-83-5;1-(1,3-benzodioxol-5-yl)-3-chloropropan-1-one;NSC113081;ZB688JXS6A;1-benzo[1,3]dioxol-5-yl-3-chloro-propan-1-one;SCHEMBL10733692;DTXSID90297008;LVAXXJRNMOQLBL-UHFFFAOYSA-N;NSC-113081;5-(3-Chloropropionyl)-1,3-benzodioxole;1-(2H-1,3-BENZODIOXOL-5-YL)-3-CHLOROPROPAN-1-ONE

Chemical Property of 1-(1,3-Benzodioxol-5-yl)-3-chloropropan-1-one

Chemical Property:

• Vapor Pressure: 1.49E-05mmHg at 25°C
• Boiling Point: 366.2°C at 760 mmHg
• Flash Point: 165.7°C
• Density: 1.328g/cm³
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 212.0240218
• Heavy Atom Count: 14
• Complexity: 219

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)CCCl

Technology Process of 1-(1,3-Benzodioxol-5-yl)-3-chloropropan-1-one

There total 3 articles about 1-(1,3-Benzodioxol-5-yl)-3-chloropropan-1-one 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: 90.0%

→ 3-chloro-1-(1,2-methylenedioxybenzen-4-yl)-propanone (84707-83-5)

Guidance literature:

With aluminum (III) chloride; In dichloromethane; at 5 - 20 ℃;

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: 55.0%

Methylenedioxybenzene (274-09-9) + 2-chloropropionyl chloride (625-36-5) → 3-chloro-1-(1,2-methylenedioxybenzen-4-yl)-propanone (84707-83-5)

Guidance literature:

With tin(IV) chloride; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1007/BF00757487

upstream raw materials:

Methylenedioxybenzene

2-chloropropionyl chloride

formaldehyd

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

Downstream raw materials:

5-[3-(4-phenyl-1-piperazinyl)propionyl]-1,3-benzodioxole

3-(3',4'-methylenedioxybenzoyl) propanoic acid