3-(4-Fluorobenzyloxy)phenylacetic acid

Base Information

• Chemical Name: 3-(4-Fluorobenzyloxy)phenylacetic acid
• CAS No.: 125721-49-5
• Molecular Formula: C15H13FO3
• Molecular Weight: 260.265
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID10474995
• Wikidata: Q82305202
• Mol file: 125721-49-5.mol

Synonyms:125721-49-5;3-(4-FLUOROBENZYLOXY)PHENYLACETIC ACID;2-[3-[(4-fluorophenyl)methoxy]phenyl]acetic Acid;2-(3-((4-Fluorobenzyl)oxy)phenyl)acetic acid;3-[(4-FLUOROBENZYL)OXY]PHENYLACETIC ACID;2-{3-[(4-Fluorobenzyl)oxy]phenyl}acetic acid;SCHEMBL5090803;DTXSID10474995;CELQIKDLMWUHKP-UHFFFAOYSA-N;MFCD08061097;AKOS005939365;3-(4-FLUOROBENZYLOXY) PHENYLACETIC ACID;[3-(4-FLUORO-BENZYLOXY)-PHENYL]-ACETICACID;3-(4-Fluorobenzyloxy)phenylacetic acid, AldrichCPR;[3-(4-FLUORO-BENZYLOXY)-PHENYL]-ACETIC ACID

Chemical Property of 3-(4-Fluorobenzyloxy)phenylacetic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 422.606°C at 760 mmHg
• Flash Point: 209.385°C
• PSA: 46.53000
• Density: 1.265g/cm³
• LogP: 3.03180
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 260.08487243
• Heavy Atom Count: 19
• Complexity: 287

Purity/Quality:

99%, ^*data from raw suppliers

3-(4-Fluorobenzyloxy)phenylacetic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)OCC2=CC=C(C=C2)F)CC(=O)O

Technology Process of 3-(4-Fluorobenzyloxy)phenylacetic acid

There total 2 articles about 3-(4-Fluorobenzyloxy)phenylacetic 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: 90.0%

[3-(4-fluoro-benzyloxy)-phenyl]-acetic acid ethyl ester (916908-30-0) → 2-{3-[(4-fluorobenzyl) oxy]phenyl}acetic acid (125721-49-5)

Guidance literature:

[3-(4-fluoro-benzyloxy)-phenyl]-acetic acid ethyl ester; With potassium hydroxide; In tetrahydrofuran; methanol; water; for 2h; Heating / reflux;

With hydrogenchloride; In tetrahydrofuran; methanol; water;

Reference yield:

ethyl 3-hydroxyphenylacetate (22446-38-4) → 2-{3-[(4-fluorobenzyl) oxy]phenyl}acetic acid (125721-49-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: K₂CO₃ / dimethylformamide / 0.5 h / 20 °C

1.2: 61 percent / dimethylformamide

2.1: 68 percent / aq. NaOH / ethanol / 20 °C

With sodium hydroxide; potassium carbonate; In ethanol; N,N-dimethyl-formamide;

DOI:10.1002/ardp.200600024

Reference yield: 6.0%

2-{3-[(4-fluorobenzyl) oxy]phenyl}acetic acid (125721-49-5) + 5-amino-3H-1,2,4-dithiazole-3-thione (6846-35-1) → 2-{3-[(4-Fluorobenzyl)oxy]phenyl}-N-(3-thioxo-3H-1,2,4-dithiazol-5-yl)acetoamide (500573-63-7)

Guidance literature:

With sodium hydride; 1,1'-carbonyldiimidazole; In tetrahydrofuran; at 0 - 20 ℃; for 14.5h;

upstream raw materials:

[3-(4-fluoro-benzyloxy)-phenyl]-acetic acid ethyl ester

ethyl 3-hydroxyphenylacetate

Downstream raw materials:

2-{3-[(4-Fluorobenzyl)oxy]phenyl}-N-(3-thioxo-3H-1,2,4-dithiazol-5-yl)acetoamide

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