Methyl pentachlorobenzoate

Base Information

• Chemical Name: Methyl pentachlorobenzoate
• CAS No.: 51877-62-4
• Molecular Formula: C₈H₃Cl₅O₂
• Molecular Weight: 308.376
• DSSTox Substance ID: DTXSID101311706
• Nikkaji Number: J1.416.263A
• Mol file: 51877-62-4.mol

Synonyms:Methyl pentachlorobenzoate;51877-62-4;SCHEMBL8339188;DTXSID101311706

Chemical Property of Methyl pentachlorobenzoate

Chemical Property:

• XLogP3: 5.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 307.854618
• Heavy Atom Count: 15
• Complexity: 233

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

Technology Process of Methyl pentachlorobenzoate

There total 14 articles about Methyl pentachlorobenzoate 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: 97.0%

hexachlorotropone (21505-24-8) + potassium methanolate (865-33-8) → Pentachlorbenzoesaeure-methylester (51877-62-4)

Guidance literature:

In toluene; at 0 ℃; for 2h;

Reference yield: 44.0%

hexachlorotropone (21505-24-8) + 2,5-dihydro-2,2-dimethoxy-5,5-dimethyl-1,3,4-oxadiazole (138723-90-7) → hexachlorobenzene (118-74-1,67471-27-6) + Pentachlorbenzoesaeure-methylester (51877-62-4) + pentachlorobenzoyl chloride (1825-23-6) + methyl 2-pentachlorophenyl-2-oxo-ethanoate (38449-81-9)

Guidance literature:

In benzene; at 110 ℃; for 24h;

DOI:10.1021/jo9823846

Reference yield:

Perchlor-4,5-dihydro-phthalsaeure-anhydrid (34973-35-8) → Pentachlorbenzoesaeure-methylester (51877-62-4)

Guidance literature:

Multi-step reaction with 2 steps

1: HCl / 6 h / -20 °C

2: aq. NaHCO₃

With hydrogenchloride; sodium hydrogencarbonate;

upstream raw materials:

methanol

pentachlorobenzoyl chloride

diazomethane

3,4,5,6-Tetrachlor-salicylsaeure

Refernces

• 1、 Drueecke, Stefan,Imming, Peter,Kaempchen, Thomas,Seitz, Gunther. "Cross-Conjugated Polychlorinated Derivatives of Cycloheptatriene from Octachlorocycloheptatriene and Hexachlorotropone". . p. 1595 - 1600. Retrieved 2007/10/02.