4-(4-Fluoro-3-methylphenyl)butanoic acid

Base Information

• Chemical Name: 4-(4-Fluoro-3-methylphenyl)butanoic acid
• CAS No.: 331-43-1
• Molecular Formula: C11H13FO2
• Molecular Weight: 196.221
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID70424658
• Wikidata: Q82237326
• Mol file: 331-43-1.mol

Synonyms:331-43-1;4-(4-fluoro-3-methylphenyl)butanoic acid;4-(4-Fluoro-3-methyl-phenyl)-butyric acid;MFCD07790543;SCHEMBL7478503;DTXSID70424658;FULMKQGHCXYECN-UHFFFAOYSA-N;AKOS000302632;4-(4-fluoro-3-methylphenyl)butanoicacid;AS-40407;4-(4-Fluoro-3-methyl-phenyl)butyric acid;4-(4-fluoro-3 -methylphenyl)butanoic acid;CS-0451166;FT-0678776

Chemical Property of 4-(4-Fluoro-3-methylphenyl)butanoic acid

Chemical Property:

• Vapor Pressure: 0.000236mmHg at 25°C
• Melting Point: 64-65 °C
• Boiling Point: 311.7°C at 760 mmHg
• PKA: 4.75±0.10(Predicted)
• Flash Point: 142.3°C
• PSA: 37.30000
• Density: 1.151g/cm³
• LogP: 2.54140
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 196.08995782
• Heavy Atom Count: 14
• Complexity: 194

Purity/Quality:

98%min ^*data from raw suppliers

4-(4-Fluoro-3-methyl-phenyl)-butyricAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)CCCC(=O)O)F

Technology Process of 4-(4-Fluoro-3-methylphenyl)butanoic acid

There total 2 articles about 4-(4-Fluoro-3-methylphenyl)butanoic 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:

4-(4-fluoro-3-methyl-phenyl)-4-oxo-butyric acid (349-22-4) → 4-(4-fluoro-3-methyl-phenyl)-butyric acid (331-43-1)

Guidance literature:

With potassium hydroxide; hydrazine hydrate; diethylene glycol;

DOI:10.1021/jo01353a028

Reference yield:

2-Fluorotoluene (95-52-3) → 4-(4-fluoro-3-methyl-phenyl)-butyric acid (331-43-1)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃

2: N₂H₄+H₂O; KOH; diethylene glycol

With potassium hydroxide; aluminium trichloride; hydrazine hydrate; diethylene glycol;

DOI:10.1021/jo01353a028

Reference yield: 66.0%

methanol (67-56-1) + 4-(4-fluoro-3-methyl-phenyl)-butyric acid (331-43-1) → methyl 4-(4-fluoro-3-methylphenyl)butanoate (143655-54-3)

Guidance literature:

With toluene-4-sulfonic acid; for 3h; Heating;

DOI:10.1021/jm970765q

upstream raw materials:

4-(4-fluoro-3-methyl-phenyl)-4-oxo-butyric acid

2-Fluorotoluene

Downstream raw materials:

methyl 4-(4-fluoro-3-methylphenyl)butanoate

5-Acetylamino-7-fluoro-8-methyl-1,2,3,4-tetrahydro-naphthalene

7-Fluoro-8-methyl-5-nitro-1-tetralone

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

Refernces