2,6-Difluoro-3-nitrobenzoic acid

Base Information

• Chemical Name: 2,6-Difluoro-3-nitrobenzoic acid
• CAS No.: 83141-10-0
• Molecular Formula: C7H3F2NO4
• Molecular Weight: 203.102
• Hs Code.: 29163990
• European Community (EC) Number: 630-114-1
• NSC Number: 190311
• DSSTox Substance ID: DTXSID80307160
• Nikkaji Number: J1.823.019D
• Wikidata: Q72463530
• Mol file: 83141-10-0.mol

Synonyms:2,6-Difluoro-3-nitrobenzoicacid;NSC 190311;

Chemical Property of 2,6-Difluoro-3-nitrobenzoic acid

Chemical Property:

• Appearance/Colour: solid
• Vapor Pressure: 4.71E-05mmHg at 25°C
• Melting Point: 92-96 °C
• Boiling Point: 335.5 °C at 760 mmHg
• PKA: 1.48±0.29(Predicted)
• Flash Point: 156.7 °C
• PSA: 83.12000
• Density: 1.661 g/cm³
• LogP: 2.09440
• Storage Temp.: Keep Cold
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 203.00301390
• Heavy Atom Count: 14
• Complexity: 255

Purity/Quality:

96% 1H NMR ^*data from raw suppliers

2,6-Difluoro-3-nitrobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,6-Difluoro-3-nitrobenzoic acid

There total 5 articles about 2,6-Difluoro-3-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: 100.0%

2,6-difluorobenzoic acid (385-00-2) → 2,6-difluoro-3-nitrobenzoic acid (83141-10-0)

Guidance literature:

With nitric acid; at -50 - 0 ℃;

DOI:10.1016/S0968-0896(99)00203-5

Reference yield: 96.0%

2,6-difluoro-3-nitrobenzonitrile (143879-77-0) → 2,6-difluoro-3-nitrobenzoic acid (83141-10-0)

Guidance literature:

2,6-difluoro-3-nitrobenzonitrile; With water; sulfuric acid; at 120 ℃; for 2h;

With water; sodium nitrite; at 20 - 80 ℃; for 1h;

Reference yield:

benzyl 2,6-difluoro-3-nitrobenzoate (1309431-02-4) → 2,6-difluoro-3-nitrobenzoic acid (83141-10-0)

Guidance literature:

benzyl 2,6-difluoro-3-nitrobenzoate; With water; sodium hydroxide; In tetrahydrofuran; for 2h;

With hydrogenchloride; In tetrahydrofuran; water;

upstream raw materials:

2,6-difluorobenzoic acid

2,6-difluoro-3-nitrobenzonitrile

2,4-Difluoronitrobenzene

benzyl 2,6-difluoro-3-nitrobenzoate

Downstream raw materials:

methyl 2,6-difluoro-3-nitrobenzoate

N-(2,6-Difluoro-3-nitrobenzoyl)-L-alaninamide

2,6-difluoro-3-nitrobenzyl alcohol

2,6-difluoro-3-nitrobenzoic acid chloride

Refernces

• 1、 Batanova, Olga A.,Charushin, Valery N.,Lipunova, Galina N.,Nosova, Emiliya V.. "Synthesis of novel 8-nitro-substituted 1,3-benzothiazin-4-ones". . p. 427 - 429. Retrieved 2020/08/07.
• 2、 -. "PYRIDINE DERIVATIVE INHIBITING RAF KINASE AND VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR, METHOD FOR PREPARING SAME, PHARMACEUTICAL COMPOSITION CONTAINING SAME, AND USE THEREOF". Paragraph 0044-0046. . Retrieved 2019/01/04.