5-(3-bromophenyl)pentanoic Acid

Base Information

• Chemical Name: 5-(3-bromophenyl)pentanoic Acid
• CAS No.: 857480-35-4
• Molecular Formula: C11H13BrO2
• Molecular Weight: 257.127
• Hs Code.: 2916399090
• European Community (EC) Number: 878-736-4
• DSSTox Substance ID: DTXSID90470516
• Wikidata: Q82298628
• Mol file: 857480-35-4.mol

Synonyms:5-(3-bromophenyl)pentanoic Acid;857480-35-4;5-(3-Bromophenyl)pentanoicacid;SCHEMBL2067295;DTXSID90470516;NKXZWOVJAKICNE-UHFFFAOYSA-N;5-(3-Bromo-phenyl)-pentanoic acid;MFCD18459232;AKOS005264249;5-(3-Bromophenyl)pentanoic acid, 95%;AS-30416;CS-0130112;FT-0752772

Chemical Property of 5-(3-bromophenyl)pentanoic Acid

Chemical Property:

• Boiling Point: 86 °C(Press: 27 Torr)
• PKA: 4.74±0.10(Predicted)
• PSA: 37.30000
• Density: 1.408±0.06 g/cm3(Predicted)
• LogP: 3.24650
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 256.00989
• Heavy Atom Count: 14
• Complexity: 182

Purity/Quality:

97% ^*data from raw suppliers

5-(3-Bromophenyl)pentanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Br)CCCCC(=O)O

Technology Process of 5-(3-bromophenyl)pentanoic Acid

There total 3 articles about 5-(3-bromophenyl)pentanoic 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: 100.0%

5-(3-bromophenyl)pent-4-enoic acid (870679-57-5) → 5-(3'-bromophenyl)pentanoic acid (857480-35-4)

Guidance literature:

With palladium on activated charcoal; hydrogen; acetic acid; In ethyl acetate; under 760.051 Torr;

DOI:10.1055/s-0034-1379887

Reference yield: 99.0%

(4E)-5-(3-bromophenyl)pent-4-enoic acid (1180670-58-9) → 5-(3'-bromophenyl)pentanoic acid (857480-35-4)

Guidance literature:

With hydrogen; 5% PtS2 on carbon; In ethanol; for 5h; Inert atmosphere;

Reference yield:

(3-carboxypropyl)(triphenyl)phosphonium bromide (17857-14-6) → 5-(3'-bromophenyl)pentanoic acid (857480-35-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: t-BuOK / dimethylsulfoxide / 0.33 h / 20 °C

1.2: 78 percent / dimethylsulfoxide / 4 h / 20 °C

2.1: 95 percent / H₂ / PtO₂ / ethanol / 2 h / 20 °C

With potassium tert-butylate; hydrogen; platinum(IV) oxide; In ethanol; dimethyl sulfoxide;

DOI:10.1021/jm050317f

upstream raw materials:

5-(3-bromophenyl)pent-4-enoic acid

(3-carboxypropyl)(triphenyl)phosphonium bromide

(4E)-5-(3-bromophenyl)pent-4-enoic acid

Downstream raw materials:

2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

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