3-(3-Fluorophenyl)propionic acid

Base Information

• Chemical Name: 3-(3-Fluorophenyl)propionic acid
• CAS No.: 458-45-7
• Molecular Formula: C9H9FO2
• Molecular Weight: 168.168
• Hs Code.: 29163990
• European Community (EC) Number: 626-825-1
• DSSTox Substance ID: DTXSID20372094
• Nikkaji Number: J3.152.558F
• Wikidata: Q72476361
• Mol file: 458-45-7.mol

Synonyms:3-(3-Fluorophenyl)propionic acid;458-45-7;3-(3-fluorophenyl)propanoic acid;3-Fluorophenylpropionic acid;3-Fluorohydrocinnamic acid;MFCD01310821;3-(3-Fluoro-phenyl)-propionic acid;BENZENEPROPANOIC ACID, 3-FLUORO-;3-Fluorobenzenepropanoic acid;SCHEMBL334758;DTXSID20372094;UBLMRADOKLXLCD-UHFFFAOYSA-N;3-(3-Fluorophenyl) propionic acid;GEO-01431;STK689316;3-FLUORO-BENZENEPROPANOIC ACID;AKOS000206785;AB08454;CS-W017812;PS-6446;3-(3-Fluorophenyl)propionic acid, 97%;AC-14115;SY017727;AM20040514;BB 0217990;F0779;FT-0632160;EN300-24320;A826905;W-200381;Z185153196

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

Chemical Property:

• Vapor Pressure: 0.00334mmHg at 25°C
• Melting Point: 43-47 °C(lit.)
• Refractive Index: 1.522
• Boiling Point: 270.6 °C at 760 mmHg
• PKA: 4.59±0.10(Predicted)
• Flash Point: 117.4 °C
• PSA: 37.30000
• Density: 1.222 g/cm³
• LogP: 1.84290
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 168.05865769
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-(3-Fluorophenyl)propionic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn; C
• Hazard Codes: Xn,C
• Statements: 22-37/38-41
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 14 articles about 3-(3-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%

3-fluorocinnamic acid (20595-30-6,458-46-8) → 3-(3-fluorophenyl)propionic acid (458-45-7)

Guidance literature:

With palladium diacetate; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane; In dichloromethane; at 25 ℃; for 12h; chemoselective reaction; Sealed tube; Inert atmosphere;

DOI:10.1002/adsc.202000759

Reference yield: 97.0%

3-Fluorocinnamic acid (20595-30-6) → 3-(3-fluorophenyl)propionic acid (458-45-7)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol; for 2h; under 3620.13 Torr;

Reference yield: 55.0%

carbon dioxide (124-38-9,18923-20-1) + 1-(2-bromoethyl)-3-fluorobenzene (25017-13-4) → 3-(3-fluorophenyl)propionic acid (458-45-7)

Guidance literature:

1-(2-bromoethyl)-3-fluorobenzene; With magnesium; In tetrahydrofuran; Heating;

carbon dioxide;

DOI:10.1016/S0957-4166(01)00083-0

upstream raw materials:

diethyl 2-(3-fluorobenzyl)malonate

2-(3-fluoro-benzyl)-malonic acid

3-Fluorocinnamic acid

carbon dioxide

Downstream raw materials:

3-(3-fluorophenyl)propanamide

5-fluoro-1-indanone

methyl 3-(3-fluorophenyl)propanoate

2-(3-Fluorophenyl)ethylamine

Refernces

• 1、 -. "Method for selective reduction α, β - unsaturated carbonyl compound carbon-carbon double bond (by machine translation)". Paragraph 0047-0050. . Retrieved 2020/06/17.
• 2、 Kerzig, Christoph,Wenger, Oliver S.. "Reactivity control of a photocatalytic system by changing the light intensity". . p. 11023 - 11029. Retrieved 2019/12/28.