Methyl 2-chloro-4-fluorobenzoate

Base Information

• Chemical Name: Methyl 2-chloro-4-fluorobenzoate
• CAS No.: 85953-29-3
• Molecular Formula: C8H6ClFO2
• Molecular Weight: 188.586
• Hs Code.: 2916310090
• European Community (EC) Number: 642-654-5
• DSSTox Substance ID: DTXSID30377010
• Nikkaji Number: J2.070.415B
• Wikidata: Q72489202
• Mol file: 85953-29-3.mol

Synonyms:Methyl 2-chloro-4-fluorobenzoate;85953-29-3;2-chloro-4-fluorobenzoic acid methyl ester;methyl 2-chloro-4-fluorobenzenecarboxylate;MFCD00173937;BENZOIC ACID, 2-CHLORO-4-FLUORO-, METHYL ESTER;Methyl2-chloro-4-fluorobenzoate;SCHEMBL164411;methy 2-chloro-4-fluorobenzoate;DTXSID30377010;YZDLPZNWBRBZMZ-UHFFFAOYSA-N;AKOS005063974;CS-W008330;methyl(2-chloro-4-fluorophenyl)formate;PB10114;methyl (2-chloro-4-fluorophenyl)formate;SY007294;2-chloro-4-fluoro-benzoic acid methyl ester;AM20060393;FT-0628447;M3102;Methyl 2-chloro-4-fluorobenzoate, AldrichCPR;1T-1481;J-521983

Chemical Property of Methyl 2-chloro-4-fluorobenzoate

Chemical Property:

• Vapor Pressure: 0.0918mmHg at 25°C
• Melting Point: 103-105℃
• Refractive Index: 1.51
• Boiling Point: 224.3 °C at 760 mmHg
• Flash Point: 93.5 °C
• PSA: 26.30000
• Density: 1.314 g/cm³
• LogP: 2.26570
• Storage Temp.: Room temperature.
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 188.0040353
• Heavy Atom Count: 12
• Complexity: 174

Purity/Quality:

99% ^*data from raw suppliers

Methyl 2-Chloro-4-fluorobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-36
• Safety Statements: 26-36/37/39-37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 2-chloro-4-fluorobenzoate

There total 5 articles about Methyl 2-chloro-4-fluorobenzoate 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: 100.0%

methanol (67-56-1) + 2-chloro-4-fluorobenzoyl chloride (21900-54-9) → methyl 2-chloro-4-fluorobenzoate (85953-29-3)

Guidance literature:

at 20 ℃;

DOI:10.1021/acs.jmedchem.8b00697

Reference yield: 95.0%

methyl 2-chloro-4-nitrobenzoate (13324-11-3) → methyl 2-chloro-4-fluorobenzoate (85953-29-3)

Guidance literature:

With tetrabutyl ammonium fluoride; In dimethyl sulfoxide; at 25 ℃; for 0.166667h; Inert atmosphere; Microwave irradiation; Anhydrous conditions;

DOI:10.1016/j.tetlet.2010.02.042

Reference yield:

2-chloro-4-fluorophenol (1996-41-4) + methyl chloroformate (79-22-1) → methyl 2-chloro-4-fluorobenzoate (85953-29-3)

Guidance literature:

In water;

upstream raw materials:

methyl 2-chloro-4-nitrobenzoate

2-chloro-4-fluorophenol

methyl chloroformate

2-choro-4-fluorobenzoic acid

Downstream raw materials:

2-chloro-4-(4-methylpiperazin-1-yl)benzoic acid methyl ester

methyl 2-chloro-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate

methyl 4-(azepan-1-yl)-2-chlorobenzoate

methyl 2-chloro-4-(3-ethyl-1H-pyrazol-1-yl)benzoate

Refernces

• 1、 -. "CYCLOALKANE DERIVATIVE". Paragraph 0115-0117. . Retrieved 2018/09/27.
• 2、 -. "PYRIDAZINONE DERIVATIVES CYTOKINES INHIBITORS". Page/Page column 50. . Retrieved 2010/10/20.