IR-813 p-Toluenesulfonate

Base Information

• Chemical Name: IR-813 p-Toluenesulfonate
• CAS No.: 134127-48-3
• Molecular Formula: C40 H40 Cl N2
• Molecular Weight: 755.421
• Hs Code.: 29339900
• European Community (EC) Number: 685-278-7
• Mol file: 134127-48-3.mol

Synonyms:IR-813 p-Toluenesulfonate;134127-48-3;(2Z)-2-[(2E)-2-[2-Chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate;SCHEMBL1156980;DTXSID101019841;2-(2-{2-Chloro-3-[2-(1,1,3-trimethyl-2,3- dihydro- 1H-benzo[e] indol-2-yliden)ethylidene]-1-cyclohexenyl}-1-ethenyl)-1,1,3-trimethyl-1H-benzo[e] indolium 4- methyl- 1- benzenesulfonate;2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benzo[e]-indol-2-ylidene)-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,1,3-trimethyl-1H-benzo[e]indolium 4-methylbenzenesulfonate;MFCD03093252;2-[2-[2-Chloro-3-[2-(1,3-dihydro-...)-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,1,3-trimethyl-1H-benzo[e]indolium 4-methylbenzenesulfonate

Chemical Property of IR-813 p-Toluenesulfonate

Chemical Property:

• Appearance/Colour: A red crystalline powde
• Vapor Pressure: 0.054Pa
• PSA: 71.83000
• LogP: 12.47360
• Water Solubility.: 30μg/L at 20℃
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 754.2995922
• Heavy Atom Count: 54
• Complexity: 1360

Purity/Quality:

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

IR-813 p-Toluenesulfonate >98.0%(HPLC)(N) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)C=CC4=C(C(=CC=C5C(C6=C(N5C)C=CC7=CC=CC=C76)(C)C)CCC4)Cl)C
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)/C=C/C4=C(/C(=C/C=C\5/C(C6=C(N5C)C=CC7=CC=CC=C76)(C)C)/CCC4)Cl)C
• Uses: IR-813 p-Toluenesulfonate is a thermal dye element that can be used for color proofing. It is also used in IR light-emitting diodes with potential applications in optical communication and safety detection.

Technology Process of IR-813 p-Toluenesulfonate

There total 1 articles about IR-813 p-Toluenesulfonate 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: 82.0%

C16H18N(1+)*C7H7O3S(1-) (141914-99-0) + N-[(3-(anilinomethylene)-2-chloro-1-cyclohexen-1-yl)methylene]aniline hydrochloride (63857-00-1,70446-42-3) → 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benzo[e]-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-1H-benzo[e]indolium p-toluenesulfonate (134127-48-3)

Guidance literature:

With sodium acetate; In ethanol; for 1h; Reflux;

Reference yield:

2-[2-[2-chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benzo[e]-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-1H-benzo[e]indolium p-toluenesulfonate (134127-48-3) → C46H46N3S(1+)*Cl(1-)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride / isopropyl alcohol / 0.17 h / 20 °C

2: triethylamine / N,N-dimethyl-formamide / 20 h / 0 °C / Inert atmosphere; Darkness

With hydrogenchloride; triethylamine; In N,N-dimethyl-formamide; isopropyl alcohol;

upstream raw materials:

C₁₆H₁₈N⁽¹⁺⁾*C₇H₇O₃S^(1-)

N-[(3-(anilinomethylene)-2-chloro-1-cyclohexen-1-yl)methylene]aniline hydrochloride

Refernces