4-Nitro-3-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 4-Nitro-3-(trifluoromethyl)benzoic acid
• CAS No.: 320-38-7
• Molecular Formula: C8H4 F3 N O4
• Molecular Weight: 235.119
• Hs Code.: 2916399090
• European Community (EC) Number: 628-507-8
• DSSTox Substance ID: DTXSID20584534
• Wikidata: Q82476206
• Mol file: 320-38-7.mol

Synonyms:4-Nitro-3-(trifluoromethyl)benzoic acid;320-38-7;MFCD06200716;3-trifluoromethyl-4-nitrobenzoic acid;4-NITRO-3-(TRIFLUOROMETHYL)BENZOIC ACID&;SCHEMBL615414;DTXSID20584534;4-nitro-3-trifluoromethylbenzoic acid;AKOS005256491;AKOS015889235;4-nitro-3-trifluoromethyl-benzoic acid;AM83118;CS-W001010;AS-64297;SY045890;4-Nitro-3-(trifluoromethyl)benzoic acid, 97%;4-NITRO-3-(TRIFLUOROMETHYL)BENZOICACID;A875733;J-018611;F2191-0119

Chemical Property of 4-Nitro-3-(trifluoromethyl)benzoic acid

Chemical Property:

• Vapor Pressure: 1.88E-05mmHg at 25°C
• Melting Point: 160-164 °C(lit.)
• Refractive Index: 1.518
• Boiling Point: 348.6°Cat760mmHg
• PKA: 2.99±0.10(Predicted)
• Flash Point: 164.6°C
• PSA: 83.12000
• Density: 1.596g/cm³
• LogP: 2.83500
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 235.00924210
• Heavy Atom Count: 16
• Complexity: 299

Purity/Quality:

97% ^*data from raw suppliers

4-Nitro-3-(trifluoromethyl)benzoic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36-43
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)C(F)(F)F)[N+](=O)[O-]

Technology Process of 4-Nitro-3-(trifluoromethyl)benzoic acid

There total 1 articles about 4-Nitro-3-(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:

4-nitro-3-trifluoromethylbenzonitrile (320-36-5) → 4-nitro-3-(trifluoromethyl)benzoic acid (320-38-7)

Guidance literature:

With sulfuric acid; at 190 ℃;

DOI:10.1021/ja01155a032

Reference yield: 100.0%

4-nitro-3-(trifluoromethyl)benzoic acid (320-38-7) → 4-amino-3-(trifluoromethyl)benzoic acid (400-76-0)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In methanol; at 20 ℃;

Reference yield: 90.0%

methanol (67-56-1) + 4-nitro-3-(trifluoromethyl)benzoic acid (320-38-7) → 4-nitro-3-(trifluoromethyl)benzoic acid methyl ester (957207-00-0)

Guidance literature:

With hydrogenchloride; for 5h; Heating / reflux;

upstream raw materials:

4-nitro-3-trifluoromethylbenzonitrile

Downstream raw materials:

4-amino-3-(trifluoromethyl)benzoic acid

4-nitro-3-(trifluoromethyl)benzoyl chloride

N-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-ylamino)phenyl]-4-nitro-3-trifluoromethylbenzamide

C₂₄H₁₉F₃N₆O