4-Fluoro-4,4-dinitrobutanoic acid

Base Information

• Chemical Name: 4-Fluoro-4,4-dinitrobutanoic acid
• CAS No.: 15895-15-5
• Molecular Formula: C4H5 F N2 O6
• Molecular Weight: 196.092
• NSC Number: 76729
• DSSTox Substance ID: DTXSID70291605
• Wikidata: Q82029601
• Mol file: 15895-15-5.mol

Synonyms:4-fluoro-4,4-dinitrobutanoic acid;15895-15-5;NSC76729;SCHEMBL9420199;DTXSID70291605;4-fluoro-4,4-dinitrobutyric acid;NSC-76729;STL334042;AKOS022141632

Chemical Property of 4-Fluoro-4,4-dinitrobutanoic acid

Chemical Property:

• Vapor Pressure: 7.69E-05mmHg at 25°C
• Boiling Point: 318.3°Cat760mmHg
• Flash Point: 146.3°C
• Density: 1.63g/cm³
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 196.01316405
• Heavy Atom Count: 13
• Complexity: 228

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Fluoro-4,4-dinitrobutanoic acid

There total 3 articles about 4-Fluoro-4,4-dinitrobutanoic 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:

methyl 4-fluoro-4,4-dinitrobutanoate (15895-14-4) → 4-fluoro-4,4-dinitro-butyric acid (15895-15-5)

Guidance literature:

With hydrogenchloride;

DOI:10.1007/BF00908175

Reference yield:

Kalium-Derivat von 4,4-Dinitrobuttersaeuremethylester (6928-27-4) → 4-fluoro-4,4-dinitro-butyric acid (15895-15-5)

Guidance literature:

Multistep reaction; (i) F₂, aq. NaHCO₃, (ii) aq. HCl;

DOI:10.1021/jo01272a012

Reference yield:

→ 4-fluoro-4,4-dinitro-butyric acid (15895-15-5)

Guidance literature:

d. Methylester, HCl (conc.);

upstream raw materials:

methyl 4-fluoro-4,4-dinitrobutanoate

Kalium-Derivat von 4,4-Dinitrobuttersaeuremethylester

Downstream raw materials:

2-fluoro-2,2-dinitroethyl 4-fluoro-4,4-dinitrobutyrate