2,3,4,5-Tetrafluoro-6-nitrobenzoic acid

Base Information

• Chemical Name: 2,3,4,5-Tetrafluoro-6-nitrobenzoic acid
• CAS No.: 16583-08-7
• Molecular Formula: C7HF4NO4
• Molecular Weight: 239.083
• Hs Code.: 29163990
• European Community (EC) Number: 605-418-2
• DSSTox Substance ID: DTXSID90370067
• Nikkaji Number: J2.400.122I
• Wikidata: Q82157386
• Mol file: 16583-08-7.mol

Synonyms:2,3,4,5-Tetrafluoro-6-nitrobenzoic acid;16583-08-7;6-Nitro-2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-Tetrafluoro-6-nitrobenzoicacid;Benzoic acid, 2,3,4,5-tetrafluoro-6-nitro-;2-nitro-3,4,5,6-tetrafluorobenzoic acid;C7HF4NO4;SCHEMBL8872949;DTXSID90370067;JQGBMYKEWLSLCI-UHFFFAOYSA-N;MFCD02093916;AKOS015889721;AC-10647;AS-64073;CS-0313685;FT-0637378;T1862;A20436;2,3,4,5-Tetrafluoro-6-nitrobenzoic acid, 95%;W-205950;2-Nitro-3,4,5,6-tetrafluorobenzoic acid;2,3,4,5-Trifluorobenzoic acid

Chemical Property of 2,3,4,5-Tetrafluoro-6-nitrobenzoic acid

Chemical Property:

• Appearance/Colour: light yellow crystalline powder
• Vapor Pressure: 2.86E-05mmHg at 25°C
• Melting Point: 137-141 °C(lit.)
• Boiling Point: 342.585 °C at 760 mmHg
• PKA: 0.69±0.39(Predicted)
• Flash Point: 160.99 °C
• PSA: 83.12000
• Density: 1.83 g/cm³
• LogP: 2.37260
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 238.98417016
• Heavy Atom Count: 16
• Complexity: 309

Purity/Quality:

98% ^*data from raw suppliers

2,3,4,5-Tetrafluoro-6-nitrobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1(=C(C(=C(C(=C1F)F)F)F)[N+](=O)[O-])C(=O)O

Technology Process of 2,3,4,5-Tetrafluoro-6-nitrobenzoic acid

There total 9 articles about 2,3,4,5-Tetrafluoro-6-nitrobenzoic 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: 77.0%

2,3,4,5-tetrafluorobenzoic acid (1201-31-6) → 2,3,4,5-tetrafluoro-6-nitrobenzoic acid (16583-08-7)

Guidance literature:

With sulfuric acid; nitric acid; at 100 ℃; for 12h; Cooling with ice;

DOI:10.3184/174751917X14902201357383

Reference yield:

2-NO2-C6F4C(O)NH2 (16583-07-6) → 2,3,4,5-tetrafluoro-6-nitrobenzoic acid (16583-08-7)

Guidance literature:

With sulfuric acid;

DOI:10.1016/S0040-4020(01)92570-0

Reference yield:

2,3,4,5-tetrafluoro-1-nitrobenzene (5580-79-0) → 2,3,4,5-tetrafluoro-6-nitrobenzoic acid (16583-08-7)

Guidance literature:

Multi-step reaction with 7 steps

1: Sn, aq. HCl

2: Br₂ / Heating

3: aq. H₂SO₄ / Heating

4: dimethylformamide / Heating

5: aq. H₂O₂, (CF₃CO)2O / CH₂Cl₂ / Heating

6: H₂SO₄

7: aq. H₂SO₄

With hydrogenchloride; tin; sulfuric acid; dihydrogen peroxide; bromine; trifluoroacetic anhydride; In dichloromethane; N,N-dimethyl-formamide;

DOI:10.1016/S0040-4020(01)92570-0

upstream raw materials:

2-NO₂-C₆F₄C(O)NH₂

2,3,4,5-tetrafluorobenzoic acid

1,2,3,4-tetrafluorobenzene

2,3,4,5-tetrafluoro-1-nitrobenzene

Downstream raw materials:

2-amino-3,4,5,6-tetrafluorobenzoic acid

Refernces

• 1、 Domagala,Bridges,Culbertson,Gambino,Hagen,Karrick,Porter,Sanchez,Sesnie,Spense,Szotek,Wemple. "Synthesis and biological activity of 5-amino- and 5-hydroxyquinolones, and the overwhelming influence of the remote N1-substituent in determining the structure-activity relationship". . p. 1142 - 1154. Retrieved 2007/10/02.