4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid

Base Information

• Chemical Name: 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
• CAS No.: 220462-27-1
• Molecular Formula: C₁₁H₇F₃N₂O₂
• Molecular Weight: 256.184
• Hs Code.: 2933199090
• European Community (EC) Number: 630-266-9
• DSSTox Substance ID: DTXSID70381691
• Wikidata: Q82172681
• Mol file: 220462-27-1.mol

Synonyms:220462-27-1;4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid;4-(3-(Trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid;4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid;4-(3-Trifluoromethylpyrazol-1-yl)-benzoic acid;Maybridge3_004363;4-(3-(Trifluoromethyl)-1H-pyrazol-1-yl)benzoicacid;SCHEMBL4122735;DTXSID70381691;HMS1443G07;MFCD03086203;AKOS009159370;CCG-251638;PS-7401;IDI1_015750;CS-0449697;FT-0617347;EN300-51755;4-(3-Trifluoromethyl-pyrazol-1-yl)-benzoic acid;A815870;4-(3-(Trifluoromethyl);-1H-pyrazol-1-yl);benzoic acid;Z728913832

Chemical Property of 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid

Chemical Property:

• Vapor Pressure: 7.8E-06mmHg at 25°C
• Melting Point: 189℃
• Refractive Index: 1.557
• Boiling Point: 360.8°Cat760mmHg
• Flash Point: 172°C
• PSA: 55.12000
• Density: 1.44g/cm³
• LogP: 2.58930
• Storage Temp.: 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 256.04596196
• Heavy Atom Count: 18
• Complexity: 314

Purity/Quality:

97% ^*data from raw suppliers

4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xi:Irritant
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)O)N2C=CC(=N2)C(F)(F)F

Technology Process of 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid

There total 3 articles about 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]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: 87.0%

4-Hydrazinobenzoic acid (619-67-0) + 1,1,1-trifluoro-4-(trimethylsilyl)but-3-yn-2-one (101066-62-0) → 4-[3-(trifluoromethyl)-1H-pyrazol -1-yl]benzoic acid (220462-27-1)

Guidance literature:

With copper diacetate; In dichloromethane; for 2h; Reflux;

DOI:10.1002/adsc.201400853

Reference yield:

C13H13F3N2O3 → 4-[3-(trifluoromethyl)-1H-pyrazol -1-yl]benzoic acid (220462-27-1)

Guidance literature:

C₁₃H₁₃F₃N₂O₃; With phosphorus pentoxide; In chloroform; at 65 ℃; for 6h; Heating;

With sodium hydroxide; In chloroform; for 0.5h;

Reference yield:

4-Hydrazinobenzoic acid (619-67-0) → 4-[3-(trifluoromethyl)-1H-pyrazol -1-yl]benzoic acid (220462-27-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: ethanol / 17 h / 75 °C / Heating

2.1: phosphorus pentoxide / chloroform / 6 h / 65 °C / Heating

2.2: 0.5 h

With phosphorus pentoxide; In ethanol; chloroform;

upstream raw materials:

4-Hydrazinobenzoic acid

1,1,1-trifluoro-4-(trimethylsilyl)but-3-yn-2-one

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