Methyl 2-methoxy-5-(trifluoromethyl)benzoate

Base Information

• Chemical Name: Methyl 2-methoxy-5-(trifluoromethyl)benzoate
• CAS No.: 177174-47-9
• Molecular Formula: C10H9F3O3
• Molecular Weight: 234.175
• DSSTox Substance ID: DTXSID90443124
• Wikidata: Q82260831
• Mol file: 177174-47-9.mol

Synonyms:Methyl 2-methoxy-5-(trifluoromethyl)benzoate;177174-47-9;2-METHOXY-5-TRIFLUOROMETHYL-BENZOIC ACID METHYL ESTER;SCHEMBL4070406;DTXSID90443124;PWDFDEHWTMGSCO-UHFFFAOYSA-N;MFCD06204233;SB34313;CS-0088171;D74670

Chemical Property of Methyl 2-methoxy-5-(trifluoromethyl)benzoate

Chemical Property:

• Vapor Pressure: 0.01mmHg at 25°C
• Boiling Point: 264.699°C at 760 mmHg
• Flash Point: 110.492°C
• Density: 1.267g/cm³
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 234.05037863
• Heavy Atom Count: 16
• Complexity: 252

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C(F)(F)F)C(=O)OC

Technology Process of Methyl 2-methoxy-5-(trifluoromethyl)benzoate

There total 4 articles about Methyl 2-methoxy-5-(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: 83.0%

methyl 2-methoxy-5-aminobenzoate (22802-67-1) + trifluoromethylsilver → methyl 2-methoxy-5-(trifluoromethyl)benzoate (177174-47-9)

Guidance literature:

methyl 2-methoxy-5-aminobenzoate; With hydrogenchloride; In water; at 0 ℃; for 0.0833333h; Inert atmosphere; Schlenk technique;

With tert.-butylnitrite; at 0 ℃; for 0.25h; Inert atmosphere; Schlenk technique;

trifluoromethylsilver; at -78 - 20 ℃; for 4h; Inert atmosphere; Schlenk technique;

DOI:10.1021/ja4056239

Reference yield: 62.0%

methanol (67-56-1) + 2-methoxy-5-(trifluoromethyl)-benzoic acid (4864-01-1) → methyl 2-methoxy-5-(trifluoromethyl)benzoate (177174-47-9)

Guidance literature:

With sulfuric acid; at 70 ℃;

Reference yield: 22.0%

methanol (67-56-1) + carbon monoxide (201230-82-2) + 2-bromo-1-methoxy-4-(trifluoromethyl)benzene (402-10-8) → methyl 2-methoxy-5-(trifluoromethyl)benzoate (177174-47-9)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; sodium acetate; at 70 ℃; for 16h; Inert atmosphere; Autoclave;

upstream raw materials:

sodium 2,2,2-trifluoroacetate

methyl 2-methoxy-5-iodobenzoate

methyl 2-methoxy-5-aminobenzoate

methanol

Downstream raw materials:

2-hydroxy-5-(trifluoromethyl)benzamide

2-hydroxy-5-(trifluoromethyl)benzoic acid

(2-methoxy-5-(trifluoromethyl)phenyl)methanol