Methyl 3-hydroxy-4-(trifluoromethyl)benzoate

Base Information

• Chemical Name: Methyl 3-hydroxy-4-(trifluoromethyl)benzoate
• CAS No.: 126541-88-6
• Molecular Formula: C₉H₇F₃O₃
• Molecular Weight: 220.148
• DSSTox Substance ID: DTXSID501193409
• Mol file: 126541-88-6.mol

Synonyms:methyl 3-hydroxy-4-(trifluoromethyl)benzoate;126541-88-6;Benzoic acid, 3-hydroxy-4-(trifluoromethyl)-, methyl ester;SCHEMBL3902096;DTXSID501193409;F53759;3-Hydroxy-4-trifluoromethylbenzoic acid methyl ester;A1-20617

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

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 220.03472857
• Heavy Atom Count: 15
• Complexity: 239

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

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

There total 8 articles about Methyl 3-hydroxy-4-(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:

methyl 3-(benzyloxy)-4-(trifluoromethyl)benzoate (957205-75-3) → 3-Hydroxy-4-(trifluormethyl)benzoesaeure-methylester (126541-88-6)

Guidance literature:

With hydrogen; 5%-palladium/activated carbon; In methanol; at 20 ℃;

Reference yield:

4-trifluoromethylbenzoic acid (455-24-3) → 3-Hydroxy-4-(trifluormethyl)benzoesaeure-methylester (126541-88-6)

Guidance literature:

Multi-step reaction with 4 steps

1: 25 percent / HNO₃ (d=1.5) / 1 h / Heating

2: 88 percent / H₂ / Pd/A-Kohle / methanol

3: 70 percent / NaNO₂, aq. H₂SO₄ / acetic acid / -5 deg C, 15 min, then room temp., 2h, then reflux, 3 min

4: 55 mg / methanol; diethyl ether / 0.25 h

With sulfuric acid; hydrogen; nitric acid; sodium nitrite; A-Kohle; palladium; In methanol; diethyl ether; acetic acid;

Reference yield:

3-nitro-4-(trifluoromethyl)benzoic acid (116965-16-3) → 3-Hydroxy-4-(trifluormethyl)benzoesaeure-methylester (126541-88-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 88 percent / H₂ / Pd/A-Kohle / methanol

2: 70 percent / NaNO₂, aq. H₂SO₄ / acetic acid / -5 deg C, 15 min, then room temp., 2h, then reflux, 3 min

3: 55 mg / methanol; diethyl ether / 0.25 h

With sulfuric acid; hydrogen; sodium nitrite; A-Kohle; palladium; In methanol; diethyl ether; acetic acid;

upstream raw materials:

diazomethane

3-hydroxy-4-trifluoromethylbenzoic acid

methanol

4-trifluoromethylbenzoic acid

Downstream raw materials:

3-Hydroxy-2-nitro-4-(trifluormethyl)benzoesaeure-methylester

3-Hydroxy-6-nitro-4-(trifluormethyl)benzoesaeure-methylester

5-Hydroxy-2-nitro-4-trifluoromethyl-benzoic acid

3-Hydroxy-2-nitro-4-(trifluormethyl)benzoesaeure