4-Nitrocinnamonitrile

Base Information

• Chemical Name: 4-Nitrocinnamonitrile
• CAS No.: 27892-88-2
• Molecular Formula: C9H6 N2 O2
• Molecular Weight: 174.159
• Nikkaji Number: J1.206.273G,J698.991H
• Wikidata: Q76323693
• Mol file: 27892-88-2.mol

Synonyms:4-Nitrocinnamonitrile;29246-70-6;(2E)-3-(4-nitrophenyl)acrylonitrile;4-NITRO-TRANS-CINNAMONITRILE;27892-88-2;p-Nitrocinnamonitrile;(e)-3-(4-nitrophenyl)acrylonitrile;3-(4-Nitrophenyl)-2-propenenitrile;2-Propenenitrile, 3-(4-nitrophenyl)-, (2E)-;CINNAMONITRILE, p-NITRO-;(E)-3-(4-nitrophenyl)prop-2-enenitrile;(2E)-3-(4-nitrophenyl)prop-2-enenitrile;2-Propenenitrile, 3-(4-nitrophenyl)-;4-Nitrobenzeneacrylonitrile;SCHEMBL8612499;3-(4-Nitrophenyl)acrylonitrile;AMY3926;MFCD00094456;STL570517;(E)-3-(4-nitrophenyl)-acrylonitrile;AKOS003239440;LS-07241;LS-54235;CS-0318207

Chemical Property of 4-Nitrocinnamonitrile

Chemical Property:

• Vapor Pressure: 0.000446mmHg at 25°C
• Boiling Point: 315.1°Cat760mmHg
• Flash Point: 144.4°C
• Density: 1.284g/cm³
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 174.042927438
• Heavy Atom Count: 13
• Complexity: 251

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=CC#N)[N+](=O)[O-]
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C#N)[N+](=O)[O-]

Technology Process of 4-Nitrocinnamonitrile

There total 64 articles about 4-Nitrocinnamonitrile 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: 99.0%

acrylonitrile (107-13-1,25014-41-9) + para-nitrophenyl bromide (586-78-7) → (E)-4-nitrocinnamonitrile (27892-88-2,31145-10-5,29246-70-6)

Guidance literature:

With 2Br^(1-)*C₄₆H₄₈N₄O₂⁽²⁺⁾; palladium diacetate; sodium carbonate; In N,N-dimethyl acetamide; at 140 ℃; for 10h; stereoselective reaction; Inert atmosphere;

DOI:10.1007/s11426-011-4272-4

Reference yield: 99.0%

3-(4-nitrophenyl)-propenal (49678-08-2) → (E)-4-nitrocinnamonitrile (27892-88-2,31145-10-5,29246-70-6)

Guidance literature:

With sodium azide; trifluorormethanesulfonic acid; In acetonitrile; at 20 ℃; for 0.0333333h;

DOI:10.1021/jo3008258

Reference yield: 98.0%

diethyl 1-cyanomethylphosphonate (2537-48-6) + 4-nitrobenzaldehdye (555-16-8) → p-nitrocinnamonitrile (27892-88-2)

Guidance literature:

With HT-O-t-Bu; In N,N-dimethyl-formamide; for 2h; Heating;

DOI:10.1016/S0021-9517(03)00080-0

upstream raw materials:

acetic anhydride

cinnamonitrile

4-nitrobenzaldehdye

cyanoacetic acid

Downstream raw materials:

(Z)-2,3-bis(4-nitrophenyl)acrylonitrile

N-hydroxy-3-(4-nitro-phenyl)-acrylamidine

3-(4-aminophenyl)-propionitrile

4-nitro-benzoic acid

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