3-Methoxy-5-nitrobenzonitrile

Base Information

• Chemical Name: 3-Methoxy-5-nitrobenzonitrile
• CAS No.: 33224-19-0
• Molecular Formula: C8H6N2O3
• Molecular Weight: 178.147
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID50401402
• Wikidata: Q82204495
• Mol file: 33224-19-0.mol

Synonyms:3-methoxy-5-nitrobenzonitrile;33224-19-0;Benzonitrile, 3-methoxy-5-nitro-;MFCD00463876;SCHEMBL6743785;DTXSID50401402;AKOS005442448;AS-40400;CS-0160020;A875360

Chemical Property of 3-Methoxy-5-nitrobenzonitrile

Chemical Property:

• Boiling Point: 301.2±32.0 °C(Predicted)
• PSA: 78.84000
• Density: 1.32±0.1 g/cm3(Predicted)
• LogP: 1.99828
• Storage Temp.: 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.03784206
• Heavy Atom Count: 13
• Complexity: 240

Purity/Quality:

97% ^*data from raw suppliers

3-Methoxy-5-nitrobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1)[N+](=O)[O-])C#N

Technology Process of 3-Methoxy-5-nitrobenzonitrile

There total 11 articles about 3-Methoxy-5-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: 93.0%

3-bromo-5-nitroanisole (16618-67-0) + copper(I) cyanide (544-92-3) → 3-methoxy-5-nitrobenzonitrile (33224-19-0)

Guidance literature:

In N,N-dimethyl-formamide; for 5h; Heating;

Reference yield: 90.1%

3-methoxy-5-nitrobenzamide (292635-40-6) → 3-methoxy-5-nitrobenzonitrile (33224-19-0)

Guidance literature:

With trichlorophosphate; In N,N-dimethyl-formamide; at -15 - 20 ℃; for 8.5h; Concentration;

Reference yield:

3-methoxy-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzonitrile (1035266-33-1) → 3-methoxy-5-nitrobenzonitrile (33224-19-0)

Guidance literature:

With copper diacetate; triethylamine; sodium nitrite; In acetonitrile; at 80 ℃; for 12h;

DOI:10.1002/chem.201901633

upstream raw materials:

3-bromo-5-nitroanisole

copper(I) cyanide

3,5-dinitroanisole

3-methoxy-5-nitroaniline

Downstream raw materials:

3-amino-5-methoxy-benzonitrile

3-methoxyl-5-nitrobenzaldehyde

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