Ioxynil octanoate

Base Information

• Chemical Name: Ioxynil octanoate
• CAS No.: 3861-47-0
• Molecular Formula: C15H17 I2 N O2
• Molecular Weight: 497.114
• Hs Code.: 2926909032
• European Community (EC) Number: 223-375-4
• UNII: 75K1F1JBKR
• DSSTox Substance ID: DTXSID8042054
• Nikkaji Number: J3.063E
• Wikidata: Q27155659
• ChEMBL ID: CHEMBL2272565
• Mol file: 3861-47-0.mol

Synonyms:Ioxynil octanoate;3861-47-0;Totril;(4-cyano-2,6-diiodophenyl) octanoate;Ioxynil-octanoate;3,5-Diiodo-4-hydroxybenzonitrile octanoate;3,5-Diiodo-4-octanoyloxybenzonitrile;4-Cyano-2,6-diiodophenyl octanoate;RIP-15830;Octanoic acid, 4-cyano-2,6-diiodophenyl ester;Ioxynil octanoate [BSI:ISO];Benzonitrile, 3,5-diiodo-4-hydroxy-, octanoate;Benzonitrile, 3,5-diiodo-4-octanoyloxy-;M&B 11,461;EINECS 223-375-4;UNII-75K1F1JBKR;BRN 2756640;75K1F1JBKR;4-Cyano-2,6-dijodphenol caprysaeureester;Octanoic acid, ester with 4-hydroxy-3,5-diiodobenzonitrile;CHEBI:81928;3,5-Dijod-4-hydroxy-benzonitril caprysaeureester;4-Cyano-2,6-dijodphenol caprysaeureester [German];3,5-Dijod-4-hydroxy-benzonitril caprysaeureester [German];Octanoic acid, (4-cyano-2,6-diiodo)phenyl ester;Oxytril;STELLOX;IOXYNILOCTANOATE;BENTROL L;SCHEMBL164304;IOXYNIL OCTANOATE [MI];IOXYNIL OCTANOATE [ISO];CHEMBL2272565;DTXSID8042054;C15H17I2NO2;QBEXFUOWUYCXNI-UHFFFAOYSA-;C15-H17-I2-N-O2;AKOS015888351;LS-97961;MB-11641;M&B 11641;Ioxynil-octanoate 10 microg/mL in Isooctane;3,5-DIIODO-4-N-OCTANOYLOXYBENZONITRILE;C18740;W-106475;Ioxynil-octanoate, PESTANAL(R), analytical standard;Q27155659

Chemical Property of Ioxynil octanoate

Chemical Property:

• Vapor Pressure: 5.91E-10mmHg at 25°C
• Melting Point: 52-62 °C
• Boiling Point: 469.5°Cat760mmHg
• Flash Point: 237.8°C
• PSA: 50.09000
• Density: 1.81g/cm³
• LogP: 5.03338
• Storage Temp.: 0-6°C
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 496.93487
• Heavy Atom Count: 20
• Complexity: 341

Purity/Quality:

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

Ioxynil-octanoate PESTANAL ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T,N
• Statements: 25-36-43-63-50/53
• Safety Statements: 26-36/37-45-60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(=O)OC1=C(C=C(C=C1I)C#N)I

Technology Process of Ioxynil octanoate

There total 2 articles about Ioxynil octanoate 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:

Ioxynil (1689-83-4) + n-octanoic acid chloride (111-64-8) → 2,6-diiodo-4-cyanophenyl n-octanoate (3861-47-0)

Guidance literature:

With pyridine;

Reference yield:

→ 2,6-diiodo-4-cyanophenyl n-octanoate (3861-47-0)

Guidance literature:

entspr.C7H15-COCl, entspr.Hydroxyverb.;

upstream raw materials:

Ioxynil

n-octanoic acid chloride