3-Fluoro-4-methoxyphenylacetic acid

Base Information

• Chemical Name: 3-Fluoro-4-methoxyphenylacetic acid
• CAS No.: 452-14-2
• Molecular Formula: C9H9FO3
• Molecular Weight: 184.167
• Hs Code.: 2918990090
• European Community (EC) Number: 610-231-4
• DSSTox Substance ID: DTXSID60334575
• Wikidata: Q72474177
• Mol file: 452-14-2.mol

Synonyms:3-Fluoro-4-methoxyphenylacetic acid;452-14-2;2-(3-fluoro-4-methoxyphenyl)acetic acid;(3-fluoro-4-methoxyphenyl)acetic acid;Benzeneacetic acid, 3-fluoro-4-methoxy-;MFCD00060353;3-fluoro-4-methoxyphenylaceticacid;3-Fluor-4-methoxy-phenylessig;SCHEMBL1036212;DTXSID60334575;HMS1746B04;4-(Carboxymethyl)-2-fluoroanisole;CL8779;STK503885;AKOS000302398;CS-W021919;FS-1683;(3-fluoro-4-methoxy-phenyl)-acetic acid;SY016405;2-(3-fluoro-4-methoxy-phenyl)-acetic acid;A7123;AM20060023;FT-0632147;EN300-13946;J-512494;Z94598730;3-Fluoro-4-methoxyphenylacetic Acid

Chemical Property of 3-Fluoro-4-methoxyphenylacetic acid

Chemical Property:

• Vapor Pressure: 0.000284mmHg at 25°C
• Melting Point: 111-113°C
• Boiling Point: 309 °C at 760 mmHg
• PKA: 4.25±0.10(Predicted)
• Flash Point: 140.7 °C
• PSA: 46.53000
• Density: 1.269 g/cm³
• LogP: 1.46140
• Storage Temp.: Store below +30°C.
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 184.05357231
• Heavy Atom Count: 13
• Complexity: 184

Purity/Quality:

98%, ^*data from raw suppliers

3-Fluoro-4-methoxyphenylacetic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)CC(=O)O)F

Technology Process of 3-Fluoro-4-methoxyphenylacetic acid

There total 4 articles about 3-Fluoro-4-methoxyphenylacetic 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: 96.0%

2-(3-fluoro-4-methoxyphenyl)acetonitrile (404-90-0) → 2-(4-fluoro-3-methoxyphenyl)acetic acid (452-14-2)

Guidance literature:

With potassium hydroxide; water; In ethanol; for 5h; Heating;

Reference yield:

ethyl 3-fluoro-4-methoxy-α-oxobenzeneacetate (345-72-2) → 2-(4-fluoro-3-methoxyphenyl)acetic acid (452-14-2)

Guidance literature:

With hydrogenchloride; amalgamated zinc; at 220 ℃;

DOI:10.1007/BF00903640

Reference yield:

1-fluoro-2-methoxybenzene (321-28-8) → 2-(4-fluoro-3-methoxyphenyl)acetic acid (452-14-2)

Guidance literature:

Multi-step reaction with 3 steps

1: HCl (gas), ZnCl₂ / acetic acid / 8 h / Heating

2: 90 percent / dimethylsulfoxide / 3 h / 40 - 45 °C

3: 96 percent / H₂O, KOH / ethanol / 5 h / Heating

With hydrogenchloride; potassium hydroxide; water; zinc(II) chloride; In ethanol; acetic acid; dimethyl sulfoxide;

upstream raw materials:

2-(3-fluoro-4-methoxyphenyl)acetonitrile

ethyl 3-fluoro-4-methoxy-α-oxobenzeneacetate

1-fluoro-2-methoxybenzene

3-fluoro-4-methoxybenzyl chloride

Downstream raw materials:

C₂₃H₂₂FN₅O₃

3-[(3-fluoro-4-methoxyphenyl)acetyl]-9-methyl-3,9-diazaspiro[5.5]undecane trifluoroacetic acid salt

2-(3-fluoro-4-methoxyphenyl)-N-(2-(4-(2-fluoroethoxy)-3-methoxyphenyl)-2-methoxyethyl)acetamide

2-(3-fluoro-4-methoxyphenyl)-N-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-2-methoxyethyl)acetamide

Refernces

• 1、 Kuchar, Miroslav,Grimova, Jaroslava,Rejholec, Vaclav,Tomkova, Hana,Jelinkova, Magda,Holubek, Jiri. "USE OF QSAR IN DESIGN OF ANTIINFLAMMATORY FLUORINATED ARYLALKANOIC ACIDS". . p. 296 - 306. Retrieved 2007/10/02.