3-(4-Fluorophenyl)pentanedioic acid

Base Information

• Chemical Name: 3-(4-Fluorophenyl)pentanedioic acid
• CAS No.: 3449-63-6
• Molecular Formula: C11H11FO4
• Molecular Weight: 226.204
• Hs Code.: 2917399090
• European Community (EC) Number: 222-373-0
• NSC Number: 128774
• DSSTox Substance ID: DTXSID50188044
• Nikkaji Number: J216.126E
• Wikidata: Q72475968
• Mol file: 3449-63-6.mol

Synonyms:3-(4-fluorophenyl)pentanedioic acid;3449-63-6;3-(4-Fluorophenyl)glutaric acid;EINECS 222-373-0;NSC128774;SCHEMBL660764;DTXSID50188044;3-(4-fluorophenyl) glutaric acid;3-(4-fluorophenyl)pentanedioicacid;MFCD19352347;AKOS015919773;CCG-355659;NSC 128774;NSC-128774;DS-17352;CS-0157524;FT-0687413;EN300-237831;F2189-0939

Chemical Property of 3-(4-Fluorophenyl)pentanedioic acid

Chemical Property:

• Vapor Pressure: 7.9E-06mmHg at 25°C
• Boiling Point: 360.6°Cat760mmHg
• Flash Point: 171.9°C
• PSA: 74.60000
• Density: 1.362g/cm³
• LogP: 1.85870
• Storage Temp.: 2-8°C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 226.06413699
• Heavy Atom Count: 16
• Complexity: 243

Purity/Quality:

97% ^*data from raw suppliers

3-(4-Fluorophenyl)pentanedioicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(CC(=O)O)CC(=O)O)F

Technology Process of 3-(4-Fluorophenyl)pentanedioic acid

There total 22 articles about 3-(4-Fluorophenyl)pentanedioic 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: 93.0%

2-(4-fluorophenyl)-1,1,3-trimethoxy carbonyl propane (349446-90-8) → 3-(4-fluorophenyl)pentan-1,5-dioic acid (3449-63-6)

Guidance literature:

2-(4-fluorophenyl)-1,1,3-trimethoxy carbonyl propane; With sodium hydroxide; In methanol; water; at 20 ℃; for 12h;

With hydrogenchloride; In water; at 0 ℃; for 12h; Heating / reflux;

Reference yield: 84.0%

dimethyl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (420808-42-0) → 3-(4-fluorophenyl)pentan-1,5-dioic acid (3449-63-6)

Guidance literature:

dimethyl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate; With water; sodium methylate; In tetrahydrofuran; methanol; at 20 - 61 ℃; for 10h;

With hydrogenchloride; In water; pH=3.24;

Reference yield: 84.0%

dimethyl 3-(4-fluorophenyl)glutarate (216690-15-2) → 3-(4-fluorophenyl)pentan-1,5-dioic acid (3449-63-6)

Guidance literature:

With potassium hydroxide; In ethanol; Heating;

DOI:10.1021/ja067777y

upstream raw materials:

2,6-Dihydroxy-2,6-bis-trifluormethyl-4-<4-fluor-phenyl>-tetrahydropyran-dicarbonsaeure-(3,5)-diethylester

ethyl acetoacetate

4-fluorobenzaldehyde

diethyl 3-(4-fluorophenyl)pentanedioate

Downstream raw materials:

4-(4-fluorophenyl)-1-methylpiperidine-2,6-dione

diethyl 3-(4-fluorophenyl)pentanedioate

5-(acetyloxy)-3-(4-fluorophenyl)pentanoic acid

methyl 3-(4-fluorophenyl)-5-hydroxypentanoate