Bis(2,4,6-trichlorophenyl) 2-benzylpropanedioate

Base Information

• Chemical Name: Bis(2,4,6-trichlorophenyl) 2-benzylpropanedioate
• CAS No.: 15781-74-5
• Molecular Formula: C22H12 Cl6 O4
• Molecular Weight: 553.053
• DSSTox Substance ID: DTXSID90382024
• Nikkaji Number: J1.117.074I
• Wikidata: Q82173298
• Mol file: 15781-74-5.mol

Synonyms:bis(2,4,6-trichlorophenyl) 2-benzylpropanedioate;15781-74-5;Bis(2,4,6-Trichlorophenyl) 2-benzylmalonate;di(2,4,6-trichlorophenyl) 2-benzylmalonate;Propanedioic acid, 2-(phenylmethyl)-, 1,3-bis(2,4,6-trichlorophenyl) ester;SCHEMBL15648741;DTXSID90382024;RNBMJSSNLLUUNZ-UHFFFAOYSA-N;Bis(2,4,6-trichlorophenyl) benzylpropanedioate;Benzylmalonic acid bis(2,4,6-trichlorophenyl) ester

Chemical Property of Bis(2,4,6-trichlorophenyl) 2-benzylpropanedioate

Chemical Property:

• Vapor Pressure: 1.2E-16mmHg at 25°C
• Boiling Point: 647.4°Cat760mmHg
• Flash Point: 222.3°C
• PSA: 52.60000
• Density: 1.543g/cm³
• LogP: 7.97690
• XLogP3: 9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 551.883725
• Heavy Atom Count: 32
• Complexity: 578

Purity/Quality:

99% ^*data from raw suppliers

DI(2,4,6-TRICHLOROPHENYL) 2-BENZYLMALONATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC(C(=O)OC2=C(C=C(C=C2Cl)Cl)Cl)C(=O)OC3=C(C=C(C=C3Cl)Cl)Cl

Technology Process of Bis(2,4,6-trichlorophenyl) 2-benzylpropanedioate

There total 4 articles about Bis(2,4,6-trichlorophenyl) 2-benzylpropanedioate 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: 50.4%

2-benzylmalonic acid (616-75-1) + 2,4,6-Trichlorophenol (88-06-2,67471-29-8) → bis(2,4,6-trichlorophenyl)-2-benzylmalonate (15781-74-5)

Guidance literature:

With trichlorophosphate; for 6h; Heating;

DOI:10.3390/60400338

Reference yield:

benzyl chloride (100-44-7) → bis(2,4,6-trichlorophenyl)-2-benzylmalonate (15781-74-5)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium ethanolate / ethanol

2: sodium hydroxide / dichloromethane; methanol

3: trichlorophosphate / 3 h / Reflux

With sodium ethanolate; sodium hydroxide; trichlorophosphate; In methanol; ethanol; dichloromethane;

DOI:10.3390/molecules23051217

Reference yield:

diethyl 2-benzylmalonate (607-81-8) → bis(2,4,6-trichlorophenyl)-2-benzylmalonate (15781-74-5)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydroxide / dichloromethane; methanol

2: trichlorophosphate / 3 h / Reflux

With sodium hydroxide; trichlorophosphate; In methanol; dichloromethane;

DOI:10.3390/molecules23051217

upstream raw materials:

2-benzylmalonic acid

2,4,6-Trichlorophenol

benzyl chloride

diethyl 2-benzylmalonate

Downstream raw materials:

2-allylsulfanyl-6-benzyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione

2-benzyl-1-hydroxy-5-phenyl-pyrano[3,2-a]quinolizine-3,6-dione

6-benzyl-8-ethyl-5,7-dioxo-4,5,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a]pyrimidinylium betaine

2,5-dibenzyl-1-hydroxy-benzo[4,5]oxazolo[3,2-a]pyrano[3,2-c]pyridine-3,6-dione

Refernces

• 1、 -. "METHYLENE LINKED QUINOLINYL MODULATORS OF RORyt". Paragraph 0513; 0514. . Retrieved 2014/05/07.
• 2、 Stadlbauer, Wolfgang,Badawey, El-Sayed,Hojas, Gerhard,Roschger, Peter,Kappe, Thomas. "Malonates in cyclocondensation reactions". . p. 338 - 352. Retrieved 2007/10/03.