2-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-6-nitrobenzonitrile

Base Information

• Chemical Name: 2-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-6-nitrobenzonitrile
• CAS No.: 91324-96-8
• Molecular Formula: C21H22N2O7
• Molecular Weight: 414.415
• DSSTox Substance ID: DTXSID501136326

Synonyms:2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-6-nitrobenzonitrile;SCHEMBL10342974;OMZTZUKFYWMLKZ-UHFFFAOYSA-N;DTXSID501136326;91324-96-8

Chemical Property of 2-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-6-nitrobenzonitrile

Chemical Property:

• XLogP3: 3.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 414.14270105
• Heavy Atom Count: 30
• Complexity: 629

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCC1=C(C=CC(=C1O)C(=O)C)OCC(COC2=CC=CC(=C2C#N)[N+](=O)[O-])O

Technology Process of 2-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-6-nitrobenzonitrile

There total 4 articles about 2-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-6-nitrobenzonitrile 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:

2-methoxy-6-nitrobenzonitrile (38469-85-1) → 2-<3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy>-6-nitrobenzonitrile (91324-96-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / pyridine hydrochloride / 0.33 h / 200 °C

2: Triton B / dimethylformamide / 1.5 h / Heating

With pyridine hydrochloride; N-benzyl-trimethylammonium hydroxide; In N,N-dimethyl-formamide;

DOI:10.1021/jm00157a004

Reference yield:

3-(2-n-Propyl-3-hydroxy-4-acetylphenoxy)-1,2-epoxypropane (57161-85-0) + 2-hydroxy-6-nitrobenzonitrile (72106-43-5) → 2-<3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy>-6-nitrobenzonitrile (91324-96-8)

Guidance literature:

With N-benzyl-trimethylammonium hydroxide; In N,N-dimethyl-formamide; for 1.5h; Heating;

DOI:10.1021/jm00157a004

Reference yield:

→ 2-<3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy>-6-nitrobenzonitrile (91324-96-8)

Guidance literature:

upstream raw materials:

3-(2-n-Propyl-3-hydroxy-4-acetylphenoxy)-1,2-epoxypropane

2-hydroxy-6-nitrobenzonitrile

2-methoxy-6-nitrobenzonitrile

Downstream raw materials:

2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-6-aminobenzonitrile

N-{3-[3-(4-Acetyl-3-hydroxy-2-propyl-phenoxy)-2-hydroxy-propoxy]-2-cyano-phenyl}-oxalamic acid

N-{3-[3-(4-Acetyl-3-hydroxy-2-propyl-phenoxy)-2-hydroxy-propoxy]-2-cyano-phenyl}-oxalamic acid 2,2-dimethyl-propyl ester

[[3-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanophenyl]amino]oxoacetic acid ethyl ester

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