2-(4-Dimethylvinylphenyl)propionic acid

Base Information

• Chemical Name: 2-(4-Dimethylvinylphenyl)propionic acid
• CAS No.: 75625-99-9
• Deprecated CAS: 107672-15-1
• Molecular Formula: C13H16 O2
• Molecular Weight: 204.269
• DSSTox Substance ID: DTXSID40910472
• Nikkaji Number: J325.960I
• ChEMBL ID: CHEMBL230013
• Mol file: 75625-99-9.mol

Synonyms:2-(4-dimethylvinylphenyl)propionic acid;Gx 258;Gx-258

Chemical Property of 2-(4-Dimethylvinylphenyl)propionic acid

Chemical Property:

• Vapor Pressure: 5.32E-05mmHg at 25°C
• Melting Point: 50-52 °C(Solv: hexane (110-54-3))
• Boiling Point: 333.7°C at 760 mmHg
• PKA: 4.44±0.10(Predicted)
• Flash Point: 230.7°C
• PSA: 37.30000
• Density: 1.067g/cm³
• LogP: 3.29790
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Ethanol (Slightly, Sonicated), Methanol (Slightly)
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 204.115029749
• Heavy Atom Count: 15
• Complexity: 243

Purity/Quality:

> 95% ^*data from raw suppliers

2-[4-(2-Methylpropenyl)phenyl]propionicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC=C(C=C1)C=C(C)C)C(=O)O
• Uses: 2-[4-(2-Methylpropenyl)phenyl]propionic Acid is a byproduct of Ibuprofen (I140000(P)), which is an anti-inflammatory drug.

Technology Process of 2-(4-Dimethylvinylphenyl)propionic acid

There total 12 articles about 2-(4-Dimethylvinylphenyl)propionic 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%

ethyl 2-<(4-(2-methyl-1-propenyl)phenyl)>propionate (77601-60-6) → 2-(4'-<2-methyl-1-propenyl>phenyl)propanoic acid (75625-99-9,107672-15-1)

Guidance literature:

With sodium hydroxide; In ethanol; water; for 6h; Ambient temperature;

DOI:10.1248/cpb.34.4653

Reference yield: 85.0%

methyl 2-{4-[(2-methylprop-1-enyl)phenyl]}propanoate → 2-(4'-<2-methyl-1-propenyl>phenyl)propanoic acid (75625-99-9,107672-15-1)

Guidance literature:

With potassium hydroxide; In ethanol; at 20 ℃; for 4h;

DOI:10.1021/jm061469t

Reference yield: 71.0%

C21H17O2S2(1+)*CF3O3S(1-) + 2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-propene (126689-00-7) → 2-(4'-<2-methyl-1-propenyl>phenyl)propanoic acid (75625-99-9,107672-15-1)

Guidance literature:

With bis(tri-t-butylphosphine)palladium⁽⁰⁾; sodium hydrogencarbonate; In dichloromethane; N,N-dimethyl-formamide; at 20 ℃; for 12h; Inert atmosphere; Schlenk technique;

DOI:10.1039/d0cc00641f

upstream raw materials:

2-methyl-1-propenylbromide

(RS)-2-(4'-iodophenyl)propanoic acid

2-propionic acid

ethyl 2-<(4-(2-methyl-1-propenyl)phenyl)>propionate

Downstream raw materials:

2-propionic acid

2-Hydroxyibuprofen

2-propenoic acid

ibuprofen