2-Bromo-5-fluorophenylacetic acid

Base Information

• Chemical Name: 2-Bromo-5-fluorophenylacetic acid
• CAS No.: 739336-26-6
• Molecular Formula: C₈H₆BrFO₂
• Molecular Weight: 233.037
• Hs Code.: 2916399090
• European Community (EC) Number: 861-881-2
• DSSTox Substance ID: DTXSID80378779
• Wikidata: Q72456367
• Mol file: 739336-26-6.mol

Synonyms:2-Bromo-5-fluorophenylacetic acid;739336-26-6;2-(2-bromo-5-fluorophenyl)acetic acid;2-Bromo-5-fulorophenylacetic acid;MFCD03094440;Benzeneacetic acid, 2-bromo-5-fluoro-;2-Bromo-5-fluorophenylaceticacid;(2-bromo-5-fluorophenyl)acetic acid;(2-bromo-5-fluoro-phenyl)-acetic acid;SCHEMBL3737281;DTXSID80378779;BPNWLZNAKZSBHH-UHFFFAOYSA-N;BCP27165;AKOS000156792;AM62264;CS-W006988;AS-18777;BP-12088;SY021839;FT-0677163;EN300-113212;(2-Bromo-5-fluorophenyl)acetic acid, AldrichCPR;A837971;J-508371;Z285131566

Chemical Property of 2-Bromo-5-fluorophenylacetic acid

Chemical Property:

• Melting Point: 113-114°C
• Boiling Point: 310.7±27.0 °C(Predicted)
• PKA: 3.85±0.10(Predicted)
• PSA: 37.30000
• Density: 1.697±0.06 g/cm3(Predicted)
• LogP: 2.21530
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 231.95352
• Heavy Atom Count: 12
• Complexity: 174

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Bromo-5-fluorophenylaceticacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-36-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1F)CC(=O)O)Br

Technology Process of 2-Bromo-5-fluorophenylacetic acid

There total 2 articles about 2-Bromo-5-fluorophenylacetic 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:

2-(2-bromo-5-fluorophenyl)acetonitrile (127792-49-8,886761-96-2) → 2-(2-bromo-5-fluorophenyl) acetic acid (739336-26-6)

Guidance literature:

With dihydrogen peroxide; sodium hydroxide; In ethanol; water; for 24h; Reflux;

DOI:10.1246/cl.180275

Reference yield:

2-bromo-5-fluorobenzyl bromide (112399-50-5) → 2-(2-bromo-5-fluorophenyl) acetic acid (739336-26-6)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol; water / 4 h / Reflux

2: sodium hydroxide; dihydrogen peroxide / ethanol; water / 24 h / Reflux

With dihydrogen peroxide; sodium hydroxide; In ethanol; water;

DOI:10.1246/cl.180275

Reference yield: 24.0%

2-(2-bromo-5-fluorophenyl) acetic acid (739336-26-6) + 8-amino-5-(4-fluorophenyl)-11-methyl-2,4,5,11-tetrahydro-1H-2,5,11-triazadibenzo[cd,h]azulen-1-one → 2-(2-bromo-5-fluorophenyl)-N-(5-(4-fluorophenyl)-11-methyl-1-oxo-2,4,5,11-tetrahydro-1H-2,5,11-triazadibenzo[cd,h]azulen-8-yl)acetamide

Guidance literature:

With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl acetamide; at 100 ℃; for 0.166667h;

upstream raw materials:

2-(2-bromo-5-fluorophenyl)acetonitrile

2-bromo-5-fluorobenzyl bromide

Refernces