CID 99781

Base Information

• Chemical Name: CID 99781
• CAS No.: 4439-62-7
• Molecular Formula: C23H18O7
• Molecular Weight: 406.392
• NSC Number: 219968
• Wikidata: Q104971701
• Mol file: 4439-62-7.mol

Synonyms:NSC-219968;NSC219968

Chemical Property of CID 99781

Chemical Property:

• Vapor Pressure: 4.37E-15mmHg at 25°C
• Boiling Point: 615.6°C at 760 mmHg
• Flash Point: 269.2°C
• PSA: 88.11000
• Density: 1.43g/cm³
• LogP: 3.94940
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 406.10525291
• Heavy Atom Count: 30
• Complexity: 801

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4=O)OC)OC

Technology Process of CID 99781

There total 19 articles about CID 99781 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: 70.0%

3-(3,4-dimethoxyphenyl)-4-oxo-8-(prop-1-en-2-yl)-8,9-dihydro-4H-furo[2,3-h]chromene-2-carboxylic acid → Rotenonone (4439-62-7)

Guidance literature:

With dipotassium peroxodisulfate; silver nitrate; In water; acetonitrile; at 60 ℃; for 15h;

DOI:10.1002/ejoc.201900078

Reference yield: 59.0%

β-rotenonone (116513-54-3) → rotenonone (4439-62-7)

Guidance literature:

With methylamine; at 100 ℃; for 5h;

DOI:10.3987/COM-87-4382

Reference yield: 52.0%

methyl rotenononate (116513-53-2) → rotenonone (4439-62-7)

Guidance literature:

With methylamine; at 100 ℃; for 12h;

DOI:10.3987/COM-87-4382

upstream raw materials:

Derritol

Ethyl oxalyl chloride

oxalic acid diethyl ester

β-rotenonone

Downstream raw materials:

Derritol

oxalic acid

Refernces

• 1、 La Forge. "-". . p. 3377,3379. Retrieved 1932.
• 2、 Boonsombat, Jutatip,Thongnest, Sanit,Ruchirawat, Somsak. "A Concise Approach to Oxo-Dehydrorotenoid by Direct Lactonization and the Total Syntheses of Stemonone, Rotenonone, 6-Oxo-dehydroelliptone, and 6-Oxo-6a,12a-dehydrodeguelin". . p. 2971 - 2983. Retrieved 2019/03/27.