Methyl 4-fluoro-3-(trifluoromethyl)benzoate

Base Information

• Chemical Name: Methyl 4-fluoro-3-(trifluoromethyl)benzoate
• CAS No.: 176694-36-3
• Molecular Formula: C9H6F4O2
• Molecular Weight: 222.139
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID20570997
• Wikidata: Q82458573
• Mol file: 176694-36-3.mol

Synonyms:methyl 4-fluoro-3-(trifluoromethyl)benzoate;176694-36-3;Benzoic acid, 4-fluoro-3-(trifluoromethyl)-, methyl ester;Methyl 4-fluoro-3-trifluoromethylbenzoate;METHYL 4-FLUORO-3-TRIFLUOROMETHYLBENZOTE;MFCD06203709;Methyl4-fluoro-3-(trifluoromethyl)benzoate;SCHEMBL752590;DTXSID20570997;CL8571;AKOS010977365;AM83159;CS-W022853;DS-1024;SY034827;methyl 4-fluoro-3-trifluoromethyl-benzoate;A856783;4-Fluoro-3-trifluoromethyl-benzoic acid methyl ester;4-fluoro-3-(trifluoromethyl)benzoic acid methyl ester

Chemical Property of Methyl 4-fluoro-3-(trifluoromethyl)benzoate

Chemical Property:

• Vapor Pressure: 0.125mmHg at 25°C
• Refractive Index: 1.434
• Boiling Point: 218.553°C at 760 mmHg
• Flash Point: 83.741°C
• PSA: 26.30000
• Density: 1.346g/cm³
• LogP: 2.63110
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 222.03039208
• Heavy Atom Count: 15
• Complexity: 239

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-Fluoro-3-(trifluoromethyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Methyl 4-fluoro-3-(trifluoromethyl)benzoate

There total 4 articles about Methyl 4-fluoro-3-(trifluoromethyl)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: 88.0%

methanol (67-56-1) + 4-fluoro-3-(trifluoromethyl)benzoic acid (67515-55-3) → 4-fluoro-3-trifluoromethyl-benzoic acid methyl ester (176694-36-3)

Guidance literature:

With sulfuric acid; for 5h; Reflux;

Reference yield:

4-fluoro-3-(trifluoromethyl)benzoic acid (67515-55-3) + diazomethyl-trimethyl-silane (18107-18-1) → 4-fluoro-3-trifluoromethyl-benzoic acid methyl ester (176694-36-3)

Guidance literature:

In methanol; diethyl ether; dichloromethane; at 0 ℃; for 0.333333h;

Reference yield:

4-fluoro-3-(trifluoromethyl)benzoic acid (67515-55-3) → 4-fluoro-3-trifluoromethyl-benzoic acid methyl ester (176694-36-3)

Guidance literature:

With thionyl chloride; In methanol;

upstream raw materials:

4-fluoro-3-(trifluoromethyl)benzoic acid

diazomethyl-trimethyl-silane

methanol

Downstream raw materials:

methyl 4-(octylthio)-3-(trifluoromethyl)benzoate

C₃₁H₂₈Cl₂F₃N₃O₅

C₂₇H₂₀Cl₂F₃N₃O₅

C₂₄H₁₅Cl₂F₃N₂O₄