4-Dichloromethylbenzoic acid methyl ester

Base Information

• Chemical Name: 4-Dichloromethylbenzoic acid methyl ester
• CAS No.: 99846-96-5
• Molecular Formula: C9H8Cl2O2
• Molecular Weight: 219.067
• DSSTox Substance ID: DTXSID201242968
• Nikkaji Number: J1.193.154E

Synonyms:SCHEMBL2785473;GIKUWIZHPKVSOC-UHFFFAOYSA-N;DTXSID201242968;4-Dichloromethylbenzoic acid methyl ester;4-dichloromethyl-benzoic acid methyl ester;Benzoic acid, 4-(dichloromethyl)-, methyl ester;99846-96-5

Chemical Property of 4-Dichloromethylbenzoic acid methyl ester

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 217.9901349
• Heavy Atom Count: 13
• Complexity: 175

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 4-Dichloromethylbenzoic acid methyl ester

There total 5 articles about 4-Dichloromethylbenzoic acid methyl ester 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: 93.0%

methyl 4-formylbenzoate (1571-08-0) → methyl 4-α,α-dichloromethylbenzoate (99846-96-5)

Guidance literature:

With tetra-(n-butyl)ammonium iodide; 1,2-dichloro-ethane; triphenylphosphine; at 80 ℃; for 10h; Sealed tube; Inert atmosphere;

DOI:10.1021/acs.orglett.8b01058

Reference yield: 91.0%

methyl 4-(hydrazineylidenemethyl)benzoate (74105-54-7) → methyl 4-α,α-dichloromethylbenzoate (99846-96-5)

Guidance literature:

With pyridine; (Dichloroiodo)benzene; In dichloromethane; Inert atmosphere; Reflux;

DOI:10.1002/adsc.201700393

Reference yield:

methanol (67-56-1) + 4-(dichloromethyl)benzoyl chloride (36747-64-5) → methyl 4-α,α-dichloromethylbenzoate (99846-96-5)

Guidance literature:

With calcium carbonate;

upstream raw materials:

methanol

4-(dichloromethyl)benzoyl chloride

methyl 4-formylbenzoate

1,4-bis(bromomethyl)benzene

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