4,5-Difluoro-2-nitrophenol

Base Information

• Chemical Name: 4,5-Difluoro-2-nitrophenol
• CAS No.: 55346-97-9
• Molecular Formula: C6H3F2NO3
• Molecular Weight: 175.092
• Hs Code.: 2908999090
• European Community (EC) Number: 639-434-6
• DSSTox Substance ID: DTXSID80378931
• Nikkaji Number: J3.488.642C
• Wikidata: Q72463559
• Mol file: 55346-97-9.mol

Synonyms:4,5-difluoro-2-nitrophenol;55346-97-9;3,4-difluoro-6-nitrophenol;4,5-difluoro-2-nitro-phenol;Phenol, 4,5-difluoro-2-nitro-;MFCD03094187;6-Nitro-3,4-difluorophenol;SCHEMBL518140;DTXSID80378931;KZODZOGGCQZLNF-UHFFFAOYSA-N;4,5-bis(fluoranyl)-2-nitro-phenol;BBL104180;STL557994;AKOS015890463;AB13308;AC-28583;AS-40416;SY035385;AM20040708;CS-0099417;FT-0653037;EN300-109707;A830601

Chemical Property of 4,5-Difluoro-2-nitrophenol

Chemical Property:

• Vapor Pressure: 0.0148mmHg at 25°C
• Refractive Index: 1.554
• Boiling Point: 249℃
• PKA: 5.84±0.27(Predicted)
• Flash Point: 104℃
• PSA: 66.05000
• Density: 1.619
• LogP: 2.10180
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 175.00809928
• Heavy Atom Count: 12
• Complexity: 184

Purity/Quality:

99%, ^*data from raw suppliers

4,5-Difluoro-2-nitrophenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4,5-Difluoro-2-nitrophenol

There total 1 articles about 4,5-Difluoro-2-nitrophenol 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: 81.5%

3,4-difluorophenol (2713-33-9) → 4,5-difluoro-2-nitro-phenol (55346-97-9)

Guidance literature:

With Iron(III) nitrate nonahydrate; In ethanol; for 16h; Reflux;

Reference yield: 98.1%

Thiomorpholin (123-90-0) + 4,5-difluoro-2-nitro-phenol (55346-97-9) → 4-fluoro-2-nitro-5-thiomorpholinophenol

Guidance literature:

With 4-methyl-morpholine; In acetonitrile; at 80 ℃; for 3h;

DOI:10.1021/acs.jmedchem.0c00500

Reference yield: 93.0%

4,5-difluoro-2-nitro-phenol (55346-97-9) + methyl iodide (74-88-4) → 1,2-difluoro-4-methoxy-5-nitro-benzene (66684-64-8)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 4h;

upstream raw materials:

3,4-difluorophenol

Downstream raw materials:

tert-butyl 4-(2-fluoro-5-hydroxy-4-nitrophenyl)piperazine-1-carboxylate

1,2-difluoro-4-methoxy-5-nitro-benzene

1-(1-(2-Fluoro-5-methoxy-4-nitrophenyl)piperidin-4-yl)-4-methylpiperazine

5-Fluoro-2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)aniline

Refernces

• 1、 Adams, Gregory L.,Velazquez, Francisco,Jayne, Charles,Shah, Unmesh,Miao, Shouwu,Ashley, Eric R.,Madeira, Maria,Akiyama, Taro E.,Salvo, Jerry Di,Suzuki, Takao,Wang, Nengxue,Truong, Quang,Gilbert, Eric,Zhou, Dan,Verras, Andreas,Kirkland, Melissa,Pachanski, Michele,Powles, Maryann,Yin, Wu,Ujjainwalla, Feroze,Venkatraman, Srikanth,Edmondson, Scott D.. "Discovery of chromane propionic acid analogues as selective agonists of GPR120 with in Vivo activity in rodents". supporting information. p. 96 - 101. Retrieved 2017/12/13.
• 2、 -. "5-AMINO-4-CARBAMOYL-PYRAZOLE COMPOUNDS AS SELECTIVE AND IRREVERSIBLE T790M OVER WT-EGFR KINASE INHIBITORS AND USE THEREOF????". Paragraph 0132. . Retrieved 2016/03/13.