3-(4-Methylanilino)propadien-1-one

Base Information

• Chemical Name: 3-(4-Methylanilino)propadien-1-one
• CAS No.: 90368-04-0
• Molecular Formula: C10H9NO
• Molecular Weight: 159.188
• DSSTox Substance ID: DTXSID40524472
• Mol file: 90368-04-0.mol

Synonyms:90368-04-0;3-(4-Methylanilino)propadien-1-one;DTXSID40524472

Chemical Property of 3-(4-Methylanilino)propadien-1-one

Chemical Property:

• PSA: 29.10000
• LogP: 1.98030
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 159.068413911
• Heavy Atom Count: 12
• Complexity: 204

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)NC=C=C=O

Technology Process of 3-(4-Methylanilino)propadien-1-one

There total 2 articles about 3-(4-Methylanilino)propadien-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:

2,2-Dimethyl-5-(p-tolylamino-methylene)-[1,3]dioxane-4,6-dione (25063-44-9) → 3-p-Tolylamino-propa-1,2-dien-1-one (90368-04-0) + acetone (67-64-1)

Guidance literature:

In gas; at 540 ℃; under 1E-05 Torr; flash vacuum pyrolysis, product isolated at -196 deg;

DOI:10.1021/jo00189a025

Reference yield:

p-toluidine (106-49-0,12221-03-3) → 3-p-Tolylamino-propa-1,2-dien-1-one (90368-04-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 86 percent / 1 h / 50 °C

2: gas / 400 - 600 °C / 0 - 0 Torr / flash vacuum pyrolysis, product isolated at -196 deg

In gas;

DOI:10.1021/jo00189a025

upstream raw materials:

2,2-Dimethyl-5-(p-tolylamino-methylene)-[1,3]dioxane-4,6-dione

p-toluidine