4-Fluorophenoxyacetic acid

Base Information

• Chemical Name: 4-Fluorophenoxyacetic acid
• CAS No.: 405-79-8
• Molecular Formula: C8H7FO3
• Molecular Weight: 170.14
• Hs Code.: 29189900
• European Community (EC) Number: 206-974-5
• NSC Number: 49589
• UNII: E9SUJ92N8Y
• DSSTox Substance ID: DTXSID30193510
• Nikkaji Number: J47G
• Wikidata: Q69758823
• ChEMBL ID: CHEMBL3249298
• Mol file: 405-79-8.mol

Synonyms:4-FLUOROPHENOXYACETIC ACID;405-79-8;2-(4-fluorophenoxy)acetic acid;p-Fluorophenoxyacetic acid;(4-fluorophenoxy)acetic acid;Acetic acid, (4-fluorophenoxy)-;2-(4-fluorophenoxy)ethanoic acid;E9SUJ92N8Y;EINECS 206-974-5;MFCD00004304;NSC 49589;NSC-49589;p-fluorophenoxy acetic acid;UNII-E9SUJ92N8Y;para-fluorophenoxyacetic acid;(4-Fluorophenoxy)acetic aci;SCHEMBL503401;2-(p-fluorophenoxy)acetic acid;(4-fluoro-phenoxy)-acetic acid;CHEMBL3249298;Acetic acid, (p-fluorophenoxy)-;DTXSID30193510;4-Fluorophenoxyacetic acid, 98%;NSC49589;Acetic acid, 2-(4-fluorophenoxy)-;STK319510;AKOS000103795;BH-0410;HY-W052234;SY003346;BB 0217643;CS-0045013;FT-0618550;EN300-17666;A50587;W-106344;Z56978034;F2169-0706

Chemical Property of 4-Fluorophenoxyacetic acid

Chemical Property:

• Appearance/Colour: white to light beige crystalline powder
• Vapor Pressure: 0.000699mmHg at 25°C
• Melting Point: 104-104.5 °C(lit.)
• Boiling Point: 295.2 °C at 760 mmHg
• PKA: pK1:3.13 (25°C)
• Flash Point: 132.4 °C
• PSA: 46.53000
• Density: 1.321 g/cm³
• LogP: 1.28910
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly)
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 170.03792224
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

98.0% Min ^*data from raw suppliers

4-Fluorophenoxyacetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,Xi
• Statements: 36/37/38-22
• Safety Statements: 37/39-26-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1OCC(=O)O)F

Technology Process of 4-Fluorophenoxyacetic acid

There total 16 articles about 4-Fluorophenoxyacetic 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: 75.8%

(4-fluorophenoxy)acetic acid methyl ester (55444-93-4) → 2-(4-fluorophenoxy)ethanoic acid (405-79-8)

Guidance literature:

With methanol; water; lithium hydroxide; at 20 ℃; for 2h;

Reference yield: 73.0%

ethyl 2-(4-fuorophenoxy)acetate (777-87-7) → 2-(4-fluorophenoxy)ethanoic acid (405-79-8)

Guidance literature:

With sodium hydroxide; In ethanol; Reflux;

DOI:10.1016/j.biopha.2017.08.105

Reference yield: 72.0%

4-Fluorophenol (371-41-5) + chloroacetic acid (79-11-8) → 2-(4-fluorophenoxy)ethanoic acid (405-79-8)

Guidance literature:

chloroacetic acid; With sodium hydroxide; In water; pH=9 - 10; Cooling with ice;

4-Fluorophenol; In ethanol; water; for 0.333333h;

In ethanol; water; at 105 ℃; for 5h;

DOI:10.1007/s10895-015-1563-8

upstream raw materials:

4-Fluorophenol

chloroacetic acid

(4-fluorophenoxy)acetic acid methyl ester

4-fluorophenolate anion

Downstream raw materials:

(4-fluoro-phenoxy)-acetic acid octyl ester

2-(4-fluorophenoxy)acetyl chloride

ethyl 2-(4-fuorophenoxy)acetate

(4-fluoro-2,6-dinitro-phenoxy)-acetic acid

Refernces

• 1、 Al-Ostoot, Fares Hezam,Sherapura, Ankith,Malojirao, Vikas H.,Thirusangu, Prabhu,Al-Muhimeed, Tahani I.,Khanum, Shaukath Ara,Prabhakar. "Modulation of DNA damage response by targeting ATM kinase using newly synthesized di-phenoxy acetamide (DPA) analogs to induce anti-neoplasia". . p. 1344 - 1360. Retrieved 2021/06/14.
• 2、 Wang, Zexu,Wu, Xiaofan,Li, Zhining,Huang, Zedu,Chen, Fener. "Ketoreductase catalyzed stereoselective bioreduction of α-nitro ketones". . p. 3575 - 3580. Retrieved 2019/04/14.