2-[2-Bromo-5-(trifluoromethyl)phenyl]propanoic acid

Base Information

• Chemical Name: 2-[2-Bromo-5-(trifluoromethyl)phenyl]propanoic acid
• CAS No.: 869725-56-4
• Molecular Formula: C10H8 Br F3 O2
• Molecular Weight: 297.0685296
• DSSTox Substance ID: DTXSID60693033
• Mol file: 869725-56-4.mol

Synonyms:DTXSID60693033;2-[2-bromo-5-(trifluoromethyl)phenyl]propanoic acid

Chemical Property of 2-[2-Bromo-5-(trifluoromethyl)phenyl]propanoic acid

Chemical Property:

• Vapor Pressure: 6.6E-05mmHg at 25°C
• Refractive Index: 1.509
• Boiling Point: 330.6°C at 760 mmHg
• Flash Point: 153.7°C
• PSA: 37.30000
• Density: 1.622g/cm³
• LogP: 3.48510
• Storage Temp.: 2-8°C
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 295.96598
• Heavy Atom Count: 16
• Complexity: 267

Purity/Quality:

98.5% ^*data from raw suppliers

3-(2-Bromo-5-(trifluoromethyl)phenyl)propanoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-[2-Bromo-5-(trifluoromethyl)phenyl]propanoic acid

There total 6 articles about 2-[2-Bromo-5-(trifluoromethyl)phenyl]propanoic 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:

C11H8BrF3O4 → 3-[2-bromo-5-(trifluoromethyl)phenyl]propanoic acid (869725-56-4)

Guidance literature:

at 180 ℃; for 1h;

Reference yield:

1-bromo-2-(chloromethyl)-4-(trifluoromethyl)benzene (869725-54-2) → 3-[2-bromo-5-(trifluoromethyl)phenyl]propanoic acid (869725-56-4)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium hydride / N,N-dimethyl-formamide / 3 h / 20 °C

2: water; sodium hydroxide / ethanol / 2 h / Reflux

3: 1 h / 180 °C

With water; sodium hydride; sodium hydroxide; In ethanol; N,N-dimethyl-formamide;

DOI:10.1021/ml1001536

Reference yield:

diethyl 2-(2-bromo-5-trifluoromethylbenzyl)-malonate → 3-[2-bromo-5-(trifluoromethyl)phenyl]propanoic acid (869725-56-4)

Guidance literature:

Multi-step reaction with 2 steps

1: water; sodium hydroxide / ethanol / 2 h / Reflux

2: 1 h / 180 °C

With water; sodium hydroxide; In ethanol;

DOI:10.1021/ml1001536

upstream raw materials:

(2-bromo-5-(trifluoromethyl)phenyl)methanol

1-bromo-2-(chloromethyl)-4-(trifluoromethyl)benzene

2-bromo-5-trifluoromethylbenzonitrile

2-bromo-5-(trifluoromethyl)benzaldehyde

Downstream raw materials:

5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-one

5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol

Refernces

• 1、 -. "Piperazinylpiperidine derivatives as chemokine receptor antagonists". Page/Page column 25. . Retrieved 2008/06/13.