4-Fluoro-2-methylphenylacetic acid

Base Information

• Chemical Name: 4-Fluoro-2-methylphenylacetic acid
• CAS No.: 407640-40-8
• Molecular Formula: C9H9FO2
• Molecular Weight: 168.168
• Hs Code.: 2916399090
• European Community (EC) Number: 642-795-2
• DSSTox Substance ID: DTXSID30407543
• Wikidata: Q72474756
• Mol file: 407640-40-8.mol

Synonyms:4-Fluoro-2-methylphenylacetic acid;407640-40-8;2-(4-fluoro-2-methylphenyl)acetic acid;MFCD00049318;(4-fluoro-2-methylphenyl)acetic acid;Benzeneacetic acid, 4-fluoro-2-methyl-;SCHEMBL3172186;DTXSID30407543;KOZXQTAPRQFRLT-UHFFFAOYSA-N;CK2067;AKOS000301907;2-(4-fluoro-2-methylphenyl)aceticacid;AC-1843;CS-W006365;FS-2029;BB 0262159;FT-0738815;EN300-1137690;Z982130478

Chemical Property of 4-Fluoro-2-methylphenylacetic acid

Chemical Property:

• Vapor Pressure: 0.0013mmHg at 25°C
• Melting Point: 96-99°C
• Boiling Point: 285.6°C at 760 mmHg
• PKA: 4.27±0.10(Predicted)
• Flash Point: 126.5°C
• PSA: 37.30000
• Density: 1.224g/cm³
• LogP: 1.76120
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.05865769
• Heavy Atom Count: 12
• Complexity: 170

Purity/Quality:

97% ^*data from raw suppliers

4-Fluoro-2-methylphenylaceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)F)CC(=O)O
• Uses: 4-Fluoro-2-methylphenylacetic acid is used as a synthetic building block.

Technology Process of 4-Fluoro-2-methylphenylacetic acid

There total 2 articles about 4-Fluoro-2-methylphenylacetic 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:

tert-butyl (4-fluoro-2-methylphenyl)acetate (892868-72-3) → 2-(4-fluoro-2-methylphenyl)acetic acid (407640-40-8)

Guidance literature:

With methoxybenzene; trifluoroacetic acid; In dichloromethane; at 20 ℃; for 16h;

Reference yield:

2-Bromo-5-fluorotoluene (452-63-1) → 2-(4-fluoro-2-methylphenyl)acetic acid (407640-40-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: lithium hexamethyldisilazane; DavePhos / palladium diacetate / hexane; toluene / 0.17 h / -10 °C

1.2: 0.25 h / 80 °C

2.1: trifluoroacetic acid / methoxybenzene / dichloromethane / 16 h / 20 °C

2.2: 0.25 h / 80 °C

With trifluoroacetic acid; lithium hexamethyldisilazane; DavePhos; palladium diacetate; methoxybenzene; In hexane; dichloromethane; toluene;

Reference yield: 97.0%

2-(4-fluoro-2-methylphenyl)acetic acid (407640-40-8) → 2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid (1012880-03-3)

Guidance literature:

With nitric acid; at -15 - 5 ℃; for 0.25h;

upstream raw materials:

2-Bromo-5-fluorotoluene

tert-butyl (4-fluoro-2-methylphenyl)acetate

Downstream raw materials:

N-{[4-(3,4-Dichlorobenzyl)morpholin-2-yl]methyl}-2-(4-fluoro-2-methylphenyl)acetamide

2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid

ethyl 2-(4-fluoro-2-methyl-5-nitrophenyl)acetate

ethyl 2-(5-amino-4-fluoro-2-methylphenyl)acetate