3-hydroxy-4-(trifluoromethyl)benzoic Acid

Base Information

• Chemical Name: 3-hydroxy-4-(trifluoromethyl)benzoic Acid
• CAS No.: 126541-87-5
• Molecular Formula: C8H5F3O3
• Molecular Weight: 206.121
• European Community (EC) Number: 845-934-7
• DSSTox Substance ID: DTXSID40449252
• Wikidata: Q72482027
• Mol file: 126541-87-5.mol

Synonyms:3-hydroxy-4-(trifluoromethyl)benzoic Acid;126541-87-5;Benzoic acid, 3-hydroxy-4-(trifluoromethyl)-;3-hydroxy-4-trifluoromethylbenzoic acid;SCHEMBL850916;ZZSMIPAVTZJPHQ-UHFFFAOYSA-;DTXSID40449252;MFCD16999826;AKOS025401604;MB25624;3-hydroxy-4-(trifluoromethyl)benzoicAcid;3-hydroxy-4-trifluoro-methylbenzoic acid;3-hydroxy-4-trifluoromethyl-benzoic acid;AC-22671;DS-11909;3-Hydroxy -4-(trifluoromethyl)benzoic acid;CS-0157132;EN300-156428;A929629;Z1269116625;InChI=1/C8H5F3O3/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12/h1-3,12H,(H,13,14)

Chemical Property of 3-hydroxy-4-(trifluoromethyl)benzoic Acid

Chemical Property:

• Boiling Point: 306℃
• Flash Point: 139℃
• PSA: 57.53000
• Density: 1.539
• LogP: 2.10920
• Storage Temp.: 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 206.01907850
• Heavy Atom Count: 14
• Complexity: 226

Purity/Quality:

95% ^*data from raw suppliers

3-Hydroxy-4-(trifluoromethyl)benzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)O)C(F)(F)F

Technology Process of 3-hydroxy-4-(trifluoromethyl)benzoic Acid

There total 3 articles about 3-hydroxy-4-(trifluoromethyl)benzoic Acid 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: 70.0%

3-amino-4-(trifluoromethyl)benzoic acid (125483-00-3) → 3-hydroxy-4-trifluoromethylbenzoic acid (126541-87-5)

Guidance literature:

With sulfuric acid; sodium nitrite; In acetic acid; -5 deg C, 15 min, then room temp., 2h, then reflux, 3 min;

Reference yield:

3-nitro-4-(trifluoromethyl)benzoic acid (116965-16-3) → 3-hydroxy-4-trifluoromethylbenzoic acid (126541-87-5)

Guidance literature:

Multi-step reaction with 2 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

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

Reference yield:

4-trifluoromethylbenzoic acid (455-24-3) → 3-hydroxy-4-trifluoromethylbenzoic acid (126541-87-5)

Guidance literature:

Multi-step reaction with 3 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

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

upstream raw materials:

3-amino-4-(trifluoromethyl)benzoic acid

3-nitro-4-(trifluoromethyl)benzoic acid

4-trifluoromethylbenzoic acid

Downstream raw materials:

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

3-acetoxy-4-trifluoromethyl-benzoic acid

2-[3-(2-m-tolyl-ethoxy)-4-trifluoromethyl-benzoylamino]-indane-2-carboxylic acid methyl ester

2-(3-acetoxy-4-trifluoromethyl-benzoylamino)-indane-2-carboxylic acid methyl ester