9-(2-chlorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione

Base Information

• Chemical Name: 9-(2-chlorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
• CAS No.: 79887-80-2
• Molecular Formula: C23H25 Cl O3
• Molecular Weight: 384.903
• NSC Number: 172870
• DSSTox Substance ID: DTXSID60305947
• Nikkaji Number: J1.810.628K
• Wikidata: Q82052778
• ChEMBL ID: CHEMBL2134741

Synonyms:MLS003106778;79887-80-2;9-(2-chlorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione;NSC172870;BAS 00405814;TimTec1_007362;Oprea1_105101;Oprea1_234386;CHEMBL2134741;DTXSID60305947;HMS1554O14;STL168708;AKOS000558820;NSC-172870;SMR001821665;9-(2-chlorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2h-xanthen-1,8-dione

Chemical Property of 9-(2-chlorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione

Chemical Property:

• Vapor Pressure: 1.27E-10mmHg at 25°C
• Boiling Point: 512.6°C at 760 mmHg
• Flash Point: 178.6°C
• Density: 1.24g/cm³
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 384.1492223
• Heavy Atom Count: 27
• Complexity: 704

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CC2=C(C(C3=C(O2)CC(CC3=O)(C)C)C4=CC=CC=C4Cl)C(=O)C1)C

Technology Process of 9-(2-chlorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione

There total 11 articles about 9-(2-chlorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione 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: 98.0%

2-chloro-benzaldehyde (89-98-5) + dimedone (126-81-8) → 9-(2-chlorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2H-xanthen-1,8-dione (79887-80-2)

Guidance literature:

With N-sulfonic acid poly(4-vinylpyridinium) chloride; at 100 ℃; for 0.0666667h;

DOI:10.1016/j.dyepig.2013.04.036

Reference yield: 94.0%

2,2′?(2?chlorophenylmethylene)bis(3?hydroxy?5,5′?dimethyl?2?cyclohexen?1?one) (139484-02-9) → 9-(2-chlorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2H-xanthen-1,8-dione (79887-80-2)

Guidance literature:

With sulfuric acid; at 20 ℃; for 1.5h;

DOI:10.1002/jccs.201400307

Reference yield: 92.0%

N-(2-chlorobenzylidene)aniline N-oxide (35427-95-3,141356-94-7) + dimedone (126-81-8) → 9-(2-chlorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2H-xanthen-1,8-dione (79887-80-2)

Guidance literature:

for 0.00833333h; Time; Solvent; Microwave irradiation; Green chemistry;

DOI:10.1080/00397911.2012.736584

upstream raw materials:

2,2'-((2-chlorophenyl)methylene)bis(5,5-dimethylcyclohexane-1,3-dione)

2,2′?(2?chlorophenylmethylene)bis(3?hydroxy?5,5′?dimethyl?2?cyclohexen?1?one)

2-chloro-benzaldehyde

dimedone

Downstream raw materials:

C₂₃H₂₇ClN₂O₂

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