2-(2-Ethylhexyloxy)-5-methoxy-1,4-benzenediacetonitrile

Base Information

• Chemical Name: 2-(2-Ethylhexyloxy)-5-methoxy-1,4-benzenediacetonitrile
• CAS No.: 213749-91-8
• Molecular Formula: C19H26 N2 O2
• Molecular Weight: 236.34986
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID90399470
• Nikkaji Number: J1.171.614H
• Mol file: 213749-91-8.mol

Synonyms:213749-91-8;2-(2-Ethylhexyloxy)-5-methoxy-1,4-benzenediacetonitrile;2-[4-(cyanomethyl)-2-(2-ethylhexoxy)-5-methoxyphenyl]acetonitrile;2-METHOXY-5-(2-ETHYLHEXYLOXY)BENZENE-1&;2,2'-(2-(2-Ethylhexyloxy)-5-methoxy-1,4-phenylene)diacetonitrile;SCHEMBL6763498;DTXSID90399470;AKOS015889053;W-206623;1,4-bis(cyanomethyl)-2(2'-ethylhexyloxy)-5-methoxybenzene;2-Methoxy-5-(2'-ethylhexyloxy)benzene-1,4-diacetonitrile;2-Methoxy-5-(2'-ethylhexyloxy)benzene-1,4-diacetonitrile, 98%;2,2'-{2-[(2-Ethylhexyl)oxy]-5-methoxy-1,4-phenylene}diacetonitrile

Chemical Property of 2-(2-Ethylhexyloxy)-5-methoxy-1,4-benzenediacetonitrile

Chemical Property:

• Melting Point: 89.3-92.7 °C(lit.)
• Boiling Point: 470.1±40.0 °C(Predicted)
• PSA: 66.04000
• Density: 1.028±0.06 g/cm3(Predicted)
• LogP: 4.42256
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 314.199428076
• Heavy Atom Count: 23
• Complexity: 420

Purity/Quality:

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

2-Methoxy-5-(2′-ethylhexyloxy)benzene-1,4-diacetonitrile 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)COC1=CC(=C(C=C1CC#N)OC)CC#N

Technology Process of 2-(2-Ethylhexyloxy)-5-methoxy-1,4-benzenediacetonitrile

There total 4 articles about 2-(2-Ethylhexyloxy)-5-methoxy-1,4-benzenediacetonitrile 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: 79.0%

sodium cyanide (143-33-9,25596-52-5) + α,α'-dichloro-p-<5-((2'-ethylhexyl)oxy)-2-methoxy>xylene (146370-52-7) → 1,4-bis(cyanomethyl)-2-methoxy-5-(2'-ethylhexyloxy)benzene (213749-91-8)

Guidance literature:

In N,N-dimethyl-formamide; at 45 ℃; for 72h;

DOI:10.1021/ma049728g

Reference yield:

3-bromomethylheptane (18908-66-2) → 1,4-bis(cyanomethyl)-2-methoxy-5-(2'-ethylhexyloxy)benzene (213749-91-8)

Guidance literature:

Multi-step reaction with 3 steps

1: KOH / methanol

2: HCl; H₂SO₄

3: 79 percent / dimethylformamide / 72 h / 45 °C

With hydrogenchloride; potassium hydroxide; sulfuric acid; In methanol; N,N-dimethyl-formamide;

DOI:10.1021/ma049728g

Reference yield:

4-methoxy-phenol (150-76-5) → 1,4-bis(cyanomethyl)-2-methoxy-5-(2'-ethylhexyloxy)benzene (213749-91-8)

Guidance literature:

Multi-step reaction with 3 steps

1: KOH / methanol

2: HCl; H₂SO₄

3: 79 percent / dimethylformamide / 72 h / 45 °C

With hydrogenchloride; potassium hydroxide; sulfuric acid; In methanol; N,N-dimethyl-formamide;

DOI:10.1021/ma049728g

upstream raw materials:

sodium cyanide

α,α'-dichloro-p-<5-((2'-ethylhexyl)oxy)-2-methoxy>xylene

3-bromomethylheptane

4-methoxy-phenol

Downstream raw materials:

2,5-bis-{2-(5'-bromothienyl)-1-cyanovinyl}-1-(2'-ethylhexyloxy)-4-methoxybenzene

Refernces

• 1、 Cho, Nam Sung,Hwang, Do-Hoon,Lee, Jeong-Ik,Jung, Byung-Jun,Shim, Hong-Ku. "Synthesis and color tuning of new fluorene-based copolymers". . p. 1224 - 1228. Retrieved 2007/10/03.