15-(4-Iodophenyl)pentadecanoic acid

Base Information

• Chemical Name: 15-(4-Iodophenyl)pentadecanoic acid
• CAS No.: 80479-93-2
• Molecular Formula: C21H33IO2
• Molecular Weight: 444.39
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID70230357
• Nikkaji Number: J534.529D
• Wikidata: Q83110872
• ChEMBL ID: CHEMBL128251
• Mol file: 80479-93-2.mol

Synonyms:123I-pPPA;15-(4-iodophenyl)pentadecanoic acid;4-(iodophenyl)pentadecanoic acid;iodo-para-phenyldecanoic acid;IPPA;OIPPDA;omega-(4-iodophenyl)pentadecanoic acid;omega-(4-iodophenyl)pentadecanoic acid, 123I-labeled cpd;omega-(4-iodophenyl)pentadecanoic acid, 125I-labeled cpd;omega-(4-iodophenyl)pentadecanoic acid, 131I-labeled cpd;omega-(p-iodophenyl)pentadecanoic acid;p-IPPA

Chemical Property of 15-(4-Iodophenyl)pentadecanoic acid

Chemical Property:

• Vapor Pressure: 9.2E-11mmHg at 25°C
• Melting Point: 94-95 °C
• Refractive Index: 1.537
• Boiling Point: 498.7 °C at 760 mmHg
• Flash Point: 255.4 °C
• PSA: 37.30000
• Density: 1.256 g/cm³
• LogP: 6.98960
• XLogP3: 8.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 15
• Exact Mass: 444.15253
• Heavy Atom Count: 24
• Complexity: 298

Purity/Quality:

97% ^*data from raw suppliers

15-(4-Iodophenyl)pentadecanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCCCCCCCCCCCCCC(=O)O)I

Technology Process of 15-(4-Iodophenyl)pentadecanoic acid

There total 8 articles about 15-(4-Iodophenyl)pentadecanoic 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%

methyl 15-(p-iodophenyl)pentadecanoate (88337-00-2) → 15-(p-iodophenyl)pentadecanoic acid (80479-93-2)

Guidance literature:

With sodium hydroxide; In ethanol; for 1.5h; Heating;

DOI:10.1021/jm00369a027

Reference yield:

ω-phenyl pentadecanoic acid (40228-93-1) → 15-(p-iodophenyl)pentadecanoic acid (80479-93-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 94 percent / diethyl ether / 12 h / 0 °C

2: 1.) Tl(OCOCF₃)3, 2.) aq. KI / 1.) TFA, RT, 5 d, 2.) TFA, 15 min

3: 90 percent / 1 N NaOH / ethanol / 1.5 h / Heating

With sodium hydroxide; potassium iodide; thallium(III) trifluoroacetate; In diethyl ether; ethanol;

DOI:10.1021/jm00369a027

Reference yield:

ω-phenyl pentadecanoic acid methyl ester (88336-99-6) → 15-(p-iodophenyl)pentadecanoic acid (80479-93-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) Tl(OCOCF₃)3, 2.) aq. KI / 1.) TFA, RT, 5 d, 2.) TFA, 15 min

2: 90 percent / 1 N NaOH / ethanol / 1.5 h / Heating

With sodium hydroxide; potassium iodide; thallium(III) trifluoroacetate; In ethanol;

DOI:10.1021/jm00369a027

upstream raw materials:

methyl 15-(p-iodophenyl)pentadecanoate

ω-phenyl pentadecanoic acid

ω-phenyl pentadecanoic acid methyl ester

1,12-dibromododecane

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