alpha-Nitrocinnamonitrile

Base Information

• Chemical Name: alpha-Nitrocinnamonitrile
• CAS No.: 38436-36-1
• Molecular Formula: C9H6N2O2
• Molecular Weight: 174.159
• Nikkaji Number: J1.115.446H,J75.286J
• Wikidata: Q76325876
• Mol file: 38436-36-1.mol

Synonyms:alpha-Nitrocinnamonitrile;CINNAMONITRILE, alpha-NITRO-;alpha-Nitro-beta-phenylacrylonitrile;2-Propenenitrile, 2-nitro-3-phenyl-;38436-36-1;2-Nitro-3-phenylpropenenitrile;SCHEMBL11448655;(Z)-alpha-Nitrobenzeneacrylonitrile;LS-54232

Chemical Property of alpha-Nitrocinnamonitrile

Chemical Property:

• Vapor Pressure: 0.00125mmHg at 25°C
• Boiling Point: 298.7°Cat760mmHg
• Flash Point: 134.4°C
• Density: 1.277g/cm³
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 174.042927438
• Heavy Atom Count: 13
• Complexity: 263

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of alpha-Nitrocinnamonitrile

There total 6 articles about alpha-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: 97.0%

nitroacetonitrile (13218-13-8) + benzaldehyde (100-52-7) → (2E)-3-phenyl-2-nitroprop-2-enenitrile (38436-36-1,37630-63-0)

Guidance literature:

With 1-butyl-3-methylimidazolium chloride; for 0.0833333h; Molecular sieve; Green chemistry;

DOI:10.3109/14756366.2015.1070264

Reference yield: 62.0%

benzaldehyde (100-52-7) + nitroacetonitrile potassium salt → 2-nitro-3-phenylprop-2-enenitrile (38436-36-1)

Guidance literature:

With trifluoroacetic acid; In ethanol; at 20 ℃; for 3h;

DOI:10.1016/j.mencom.2016.03.031

Reference yield:

nitroacetonitrile (13218-13-8) + benzaldehyde (100-52-7) → 2-nitro-3-phenylprop-2-enenitrile (38436-36-1)

Guidance literature:

at 30 ℃; for 3h;

DOI:10.1021/ol062253o

upstream raw materials:

nitroacetonitrile

benzaldehyde

Downstream raw materials:

1-methyl-5-phenyl-1H-1,2,3-triazole-4-carbonitrile

1,5-diphenyl-1H-1,2,3-triazole-4-carbonitrile

3-acetyl-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile

3-benzoyl-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile

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