3-(4-Fluorophenyl)propionic acid

Base Information

• Chemical Name: 3-(4-Fluorophenyl)propionic acid
• CAS No.: 459-31-4
• Molecular Formula: C9H9FO2
• Molecular Weight: 168.168
• Hs Code.: 29163990
• European Community (EC) Number: 670-328-2
• NSC Number: 403021
• DSSTox Substance ID: DTXSID50196644
• Nikkaji Number: J1.227.950G
• Wikidata: Q10395561
• Mol file: 459-31-4.mol

Synonyms:3-(4-Fluorophenyl)propionic acid;459-31-4;3-(4-Fluorophenyl)propanoic acid;Benzenepropanoic acid, 4-fluoro-;MFCD00060327;3-(4-fluoro-phenyl)-propionic acid;NSC403021;TimTec1_000950;4-Fluorobenzenepropanoic acid;SCHEMBL193318;DTXSID50196644;HMS1536L04;3-(4-fluoro-phenyl)propionic acid;3-(4-fluorophenyl) propanoic acid;3-(4-fluorophenyl) propionic acid;3-(4-fluorophenyl)-propionic acid;3-(4-Fluorophenyl)propionic acid-;BCP22469;3-(para-Fluorophenyl)propionic acid;3-(4-fluoro-phenyl)-propanoic-acid;3-(4-Fluorophenyl)propanoic acid #;AB7295;AM1009;BBL025794;STK400099;AKOS000112346;AB02388;AC-7414;MS-3533;NSC 403021;NSC-403021;3-(4-Fluorophenyl)propionic acid, 97%;NCGC00174948-01;SY006122;BB 0217989;CS-0072209;F0802;FT-0613671;EN300-13001;A826931;J-510709;BRD-K02227966-001-01-2;Z89264973;F9995-0947

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

Chemical Property:

• Appearance/Colour: white to off-white crystalline powder or crystals
• Vapor Pressure: 0.00199mmHg at 25°C
• Melting Point: 86-91 °C(lit.)
• Boiling Point: 278.9 °C at 760 mmHg
• PKA: 4?+-.0.10(Predicted)
• Flash Point: 122.5 °C
• PSA: 37.30000
• Density: 1.222 g/cm³
• LogP: 1.84290
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: slightly sol. in Methanol
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 168.05865769
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: C,Xi
• Statements: 34-36/37/38
• Safety Statements: 45-36/37/39-26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCC(=O)O)F
• Uses: 3-(4-Fluorophenyl)propionic acid may be used in the synthesis of 2-oxopiperazine guanidine analog.

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

There total 29 articles about 3-(4-Fluorophenyl)propionic 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: 99.0%

4-fluorocinnamic acid (459-32-5,14290-66-5,14290-86-9) → 3-(4-fluorophenyl)propanoic acid (459-31-4)

Guidance literature:

4-fluorocinnamic acid; With palladium diacetate; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane; In dichloromethane; at 25 ℃; for 12h; Schlenk technique; Inert atmosphere;

With hydrogenchloride; In water;

Reference yield: 88.0%

(E)-4-fluorocinnamic acid (459-32-5) → 3-(4-fluorophenyl)propanoic acid (459-31-4)

Guidance literature:

With 10% Pd/C; cyclohexa-1,4-diene; In ethyl acetate; at 100 ℃; for 0.0833333h; Microwave irradiation;

DOI:10.1016/j.tetlet.2008.08.023

Reference yield: 87.0%

4-fluoroboronic acid (1765-93-1) + acrylic acid (79-10-7) → 3-(4-fluorophenyl)propanoic acid (459-31-4)

Guidance literature:

With [Rh(OH)(cod)]2; water; at 75 ℃; for 16h; Inert atmosphere;

DOI:10.1055/s-0030-1260319

upstream raw materials:

3-(4-fluoro-phenyl)-thiopropionic acid dimethylamide

4-fluorocinnamic acid

2-(4-fluorobenzyl)malonic acid

(E)-4-fluorocinnamic acid

Downstream raw materials:

3-(4-fluorophenyl)propanoyl chloride

3-(4-fluorophenyl)propanamide

3-(4-Fluorophenyl)propionic acid,methyl ester

5-{5-[3-(4-Fluoro-phenyl)-propionyl]-thiophen-2-yl}-3,3-dimethyl-pentanoic acid methyl ester

Refernces

• 1、 Safrygin, Alexander,Zhmurov, Petr,Dar’in, Dmitry,Silonov, Sergey,Kasatkina, Mariia,Zonis, Yulia,Gureev, Maxim,Krasavin, Mikhail. "Three-component Castagnoli-Cushman reaction with ammonium acetate delivers 2-unsubstituted isoquinol-1-ones as potent inhibitors of poly(ADP-ribose) polymerase (PARP)". . p. 1916 - 1921. Retrieved 2021/09/03.
• 2、 -. "Hydrogenation reaction method". Paragraph 0034; 0049-0052. . Retrieved 2020/05/14.