2-(4-(2-Propylthio)phenyl)propionic acid

Base Information

• Chemical Name: 2-(4-(2-Propylthio)phenyl)propionic acid
• CAS No.: 129602-93-3
• Molecular Formula: C12H16 O2 S
• Molecular Weight: 224.32
• DSSTox Substance ID: DTXSID70926445
• Mol file: 129602-93-3.mol

Synonyms:129602-93-3;2-(4-(2-Propylthio)phenyl)propionic acid;BRN 4182751;VUFB-16603;alpha-Methyl-4-((1-methylethyl)thio)benzeneacetic acid;2-(4-propan-2-ylsulfanylphenyl)propanoic acid;Benzeneacetic acid, alpha-methyl-4-((1-methylethyl)thio)-;2-[4-(isopropylsulfanyl)phenyl]propanoic acid;DTXSID70926445;LS-28914;AE-641/00602009;2-{4-[(Propan-2-yl)sulfanyl]phenyl}propanoic acid

Chemical Property of 2-(4-(2-Propylthio)phenyl)propionic acid

Chemical Property:

• Vapor Pressure: 1.2E-05mmHg at 25°C
• Boiling Point: 354.8°C at 760 mmHg
• Flash Point: 168.4°C
• PSA: 62.60000
• Density: 1.13g/cm³
• LogP: 3.37520
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 224.08710092
• Heavy Atom Count: 15
• Complexity: 208

Purity/Quality:

ALPHA-METHYL-4-((1-METHYLETHYL)THIO)BENZENEACETIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)SC1=CC=C(C=C1)C(C)C(=O)O

Technology Process of 2-(4-(2-Propylthio)phenyl)propionic acid

There total 7 articles about 2-(4-(2-Propylthio)phenyl)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: 95.0%

2-hydroxy-2-(4-(2-propylthio)phenyl)propionic acid (129602-92-2) → 2-(4-(2-propylthio)phenyl)propionic acid (129602-93-3)

Guidance literature:

With phosphorus; iodine; In acetic acid; for 5h; Heating;

Reference yield:

isopropylthiobenzene (3019-20-3) → 2-(4-(2-propylthio)phenyl)propionic acid (129602-93-3)

Guidance literature:

Multi-step reaction with 4 steps

1: 27 percent / AlCl₃ / 1,2-dichloro-ethane / 4.5 h / 20 °C

2: diethyl ether; toluene / 3 h / Ambient temperature

3: K₂CO₃ / methanol; H₂O / 6 h / Heating

4: 95 percent / red phosphorus, I₂ / aq. acetic acid / 5 h / Heating

With phosphorus; aluminium trichloride; iodine; potassium carbonate; In methanol; diethyl ether; water; acetic acid; 1,2-dichloro-ethane; toluene;

Reference yield:

2-(4-aminophenyl)propionic acid (59430-62-5) → 2-(4-(2-propylthio)phenyl)propionic acid (129602-93-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) aq. HCl, NaNO₂ / 1.) water, 0 deg C, 45 min, 2.) ethyl acetate, 55 deg C, 30 min

2: KOH / ethanol; H₂O / 12 h / Heating

3: 1.) K₂CO₃, 2.) NaOH / 1.) DMF, 60 deg C, 5 h, 2.) ethanol/water, reflux, 5.5 h

With hydrogenchloride; potassium hydroxide; sodium hydroxide; potassium carbonate; sodium nitrite; In ethanol; water;

upstream raw materials:

2-hydroxy-2-(4-(2-propylthio)phenyl)propionic acid

2-(4-mercaptophenyl)propionic acid

isopropyl bromide

isopropylthiobenzene

Downstream raw materials:

2-(4-(2-propylthio)phenyl)propionamide

2-(4-(2-propylthio)phenyl)propiono(4-methylpiperazide)

Refernces