3,6-Dioctyloxyphthalonitrile

Base Information

• Chemical Name: 3,6-Dioctyloxyphthalonitrile
• CAS No.: 75942-39-1
• Molecular Formula: C24H36 N2 O2
• Molecular Weight: 384.562
• European Community (EC) Number: 633-316-8
• DSSTox Substance ID: DTXSID80398972
• Nikkaji Number: J1.167.042C
• Wikidata: Q82201248
• Mol file: 75942-39-1.mol

Synonyms:3,6-Dioctyloxyphthalonitrile;75942-39-1;3,6-dioctoxybenzene-1,2-dicarbonitrile;3,6-Bis(octyloxy)phthalonitrile;1,2-Benzenedicarbonitrile,3,6-bis(octyloxy)-;starbld0009375;3,6-Dioctyloxy-1,2-benzenedicarbonitrile;DTXSID80398972;AKOS015916536;CS-0434263;F84049

Chemical Property of 3,6-Dioctyloxyphthalonitrile

Chemical Property:

• Vapor Pressure: 1.25E-11mmHg at 25°C
• Melting Point: 143-147℃
• Refractive Index: 1.505
• Boiling Point: 537.6°C at 760 mmHg
• Flash Point: 185.3°C
• PSA: 66.04000
• Density: 1g/cm³
• LogP: 6.90856
• XLogP3: 8.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 16
• Exact Mass: 384.277678395
• Heavy Atom Count: 28
• Complexity: 432

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC1=C(C(=C(C=C1)OCCCCCCCC)C#N)C#N

Technology Process of 3,6-Dioctyloxyphthalonitrile

There total 4 articles about 3,6-Dioctyloxyphthalonitrile 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: 94.0%

1-bromo-octane (111-83-1) + 2,3-dicyano-1,4-hydroquinone (4733-50-0) → 3,6-dioctyloxy-1,2-benzenedicarbonitrile (75942-39-1)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 130 ℃; for 10h;

DOI:10.1134/S1070363212100179

Reference yield: 75.0%

2,3-dicyano-1,4-hydroquinone (4733-50-0) → 3,6-dioctyloxy-1,2-benzenedicarbonitrile (75942-39-1)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 80 - 90 ℃; for 20h;

DOI:10.1002/jccs.200100175

Reference yield: 51.0%

1-Iodooctane (629-27-6) + 2,3-dicyano-1,4-hydroquinone (4733-50-0) → 3,6-dioctyloxy-1,2-benzenedicarbonitrile (75942-39-1)

Guidance literature:

With potassium carbonate; In acetone; Heating;

upstream raw materials:

1-Iodooctane

2,3-dicyano-1,4-hydroquinone

p-benzoquinone

1-bromo-octane

Downstream raw materials:

(Z)-N-((Z)-1-(4-n-butylphenylimino)-4,7-bis(n-octyloxy)isindolin-3-ylidene)-4-butylbenzeneamine

1,4,8,11,15,18-hexaoctyloxy-22,23,24,25-tetrachlorophthalocyanine

1,4,15,18-tetraoctyloxy-8-,9,10,11,22,23,24,25-octachlorophthalocyanine

1,4,8,11-tetraoctylooxy-15,16,17,18,22,23,24,25-octachlorophthalocyanine