2-(2,6-Difluoro-4-nitrophenyl)propanoic acid

Base Information

• Chemical Name: 2-(2,6-Difluoro-4-nitrophenyl)propanoic acid
• CAS No.: 1226776-82-4
• Molecular Formula: C₉H₇F₂NO₄
• Molecular Weight: 231.156
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID40700178
• Mol file: 1226776-82-4.mol

Synonyms:2-(2,6-DIFLUORO-4-NITROPHENYL)PROPANOIC ACID;1226776-82-4;MFCD16495905;SCHEMBL16207437;DTXSID40700178;BLZPGURBRHOGGM-UHFFFAOYSA-N;BZB77682;AC1372;CS-11191;SY008397;CS-0443030;FT-0737640;2-(2,6-difluoro-4-nitrophenyl)propionic acid;EN300-6507685;Benzeneacetic acid, 2,6-difluoro-alpha-methyl-4-nitro-

Chemical Property of 2-(2,6-Difluoro-4-nitrophenyl)propanoic acid

Chemical Property:

• Boiling Point: 342.6±42.0 °C(Predicted)
• PKA: 3.36±0.15(Predicted)
• PSA: 83.12000
• Density: 1.497±0.06 g/cm3(Predicted)
• LogP: 2.58430
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 231.03431403
• Heavy Atom Count: 16
• Complexity: 282

Purity/Quality:

97% ^*data from raw suppliers

2-(2,6-Difluoro-4-nitrophenyl)propanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(2,6-Difluoro-4-nitrophenyl)propanoic acid

There total 3 articles about 2-(2,6-Difluoro-4-nitrophenyl)propanoic 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: 85.0%

diethyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylmalonoate (1256455-23-8) → 2-(2,6-difluoro-4-nitrophenyl)propanoic acid (1226776-82-4)

Guidance literature:

With sulfuric acid; water; acetic acid; for 12h; Reflux;

DOI:10.1021/jm300049g

Reference yield: 85.0%

→ 2-(2,6-difluoro-4-nitrophenyl)propanoic acid (1226776-82-4)

Guidance literature:

With sodium hydroxide; In N,N-dimethyl-formamide; at 20 ℃; for 6h;

Reference yield:

3,4,5-trifluoronitrobenzene (66684-58-0) → 2-(2,6-difluoro-4-nitrophenyl)propanoic acid (1226776-82-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydroxide / N,N-dimethyl-formamide / 6 h / 20 °C

2: sulfuric acid; water; acetic acid / 12 h / Reflux

With sulfuric acid; water; acetic acid; sodium hydroxide; In N,N-dimethyl-formamide;

DOI:10.1021/jm300049g

upstream raw materials:

diethyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylmalonoate

3,4,5-trifluoronitrobenzene

Downstream raw materials:

methyl 2-(2,6-difluoro-4-nitrophenyl)propanoate

methyl 2-(4-amino-2,6-difluorophenyl)propanoate

methyl 2-(4-bromo-2,6-difluorophenyl)propanoate

methyl 2-(2,6-difluoro-4-methylphenyl)propanoate