Methyl 4-(trichloromethyl)benzoate

Base Information

• Chemical Name: Methyl 4-(trichloromethyl)benzoate
• CAS No.: 14815-87-3
• Molecular Formula: C9H7 Cl3 O2
• Molecular Weight: 253.512
• Hs Code.: 2916399090
• European Community (EC) Number: 238-886-8
• DSSTox Substance ID: DTXSID90163890
• Nikkaji Number: J227.202D
• Wikidata: Q72491896
• Mol file: 14815-87-3.mol

Synonyms:methyl 4-(trichloromethyl)benzoate;14815-87-3;Methyl p-(trichloromethyl)benzoate;EINECS 238-886-8;4-trichloromethylbenzoic acid methyl ester;Benzoic acid, 4-(trichloromethyl)-, methyl ester;Methyl 4-trichloromethylbenzoate;SCHEMBL11452165;methyl4-(trichloromethyl)benzoate;DTXSID90163890;CK1188;MFCD00511226;AKOS015995363;AS-67772;CS-0061846

Chemical Property of Methyl 4-(trichloromethyl)benzoate

Chemical Property:

• Vapor Pressure: 0.000591mmHg at 25°C
• Melting Point: 59-60℃
• Boiling Point: 310.7°Cat760mmHg
• Flash Point: 128.5°C
• PSA: 26.30000
• Density: 1.419g/cm³
• LogP: 3.29990
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 251.951163
• Heavy Atom Count: 14
• Complexity: 205

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-(trichloromethyl)benzoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 4-(trichloromethyl)benzoate

There total 2 articles about Methyl 4-(trichloromethyl)benzoate 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:

1,4-bis(trichloromethyl)benzene (68-36-0) → 4-trichloromethyl-benzoic acid methyl ester (14815-87-3)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. FeCl₃

2: Et₃N

With iron(III) chloride; triethylamine;

Reference yield:

methanol (67-56-1) + 4-trichloromethylbenzoyl chloride (14815-86-2) → 4-trichloromethyl-benzoic acid methyl ester (14815-87-3)

Guidance literature:

With triethylamine;

Reference yield: 95.0%

4-trichloromethyl-benzoic acid methyl ester (14815-87-3) → 4,4'-(1,1,2,2-tetrachloroethane-1,2-diyl)bis(benzoic acid) dimethyl ester (1243-83-0)

Guidance literature:

With iron(II) chloride; In acetonitrile; at 25 ℃; for 7h;

upstream raw materials:

methanol

4-trichloromethylbenzoyl chloride

1,4-bis(trichloromethyl)benzene

Downstream raw materials:

4,4'-(1,1,2,2-tetrachloroethane-1,2-diyl)bis(benzoic acid) dimethyl ester

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