4'-Nitroacetophenone

Base Information

• Chemical Name: 4'-Nitroacetophenone
• CAS No.: 100-19-6
• Molecular Formula: C8H7NO3
• Molecular Weight: 165.148
• Hs Code.: 29147090
• European Community (EC) Number: 202-827-4
• NSC Number: 41590
• UN Number: 2811
• UNII: 4FM2J8HQ27
• DSSTox Substance ID: DTXSID1025724
• Nikkaji Number: J803F
• Wikidata: Q27103872
• Metabolomics Workbench ID: 51830
• ChEMBL ID: CHEMBL167997
• Mol file: 100-19-6.mol

Synonyms:4-nitroacetophenone;p-nitroacetophenone

Chemical Property of 4'-Nitroacetophenone

Chemical Property:

• Appearance/Colour: Yellow crystalline powder
• Vapor Pressure: 0.00511mmHg at 25°C
• Melting Point: 75-78 °C(lit.)
• Refractive Index: 1.558
• Boiling Point: 275.39 °C at 760 mmHg
• Flash Point: 129.398 °C
• PSA: 62.89000
• Density: 1.244 g/cm³
• LogP: 2.32060
• Storage Temp.: Store below +30°C.
• Water Solubility.: Insoluble in water.
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.042593085
• Heavy Atom Count: 12
• Complexity: 189
• Transport DOT Label: Poison

Purity/Quality:

98%, ^*data from raw suppliers

4''-Nitroacetophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36-22
• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Other Aromatics (Nitrogen)
• Canonical SMILES: CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
• Uses: 4''-Nitroacetophenone is used as a reagent in the synthesis of 4-Nitroacetophenone thiosemicarbazone derivatives and their copper(II) complexes which have potential anti-trypanosomal activity in vitro. Also used as a reagent in the synthesis of (R)-(4-Nitrophenyl)oxirane (N504430) and (S)-(4-Nitrophenyl)oxirane (N504435).

Technology Process of 4'-Nitroacetophenone

There total 286 articles about 4'-Nitroacetophenone 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: 96.0%

α-(2,4-dinitrophenyl)ethyl nitrate (10061-22-0) → (4-nitrophenyl)ethanone (100-19-6)

Guidance literature:

With sodium ethanolate; acetic acid; In ethanol; at 22 - 25 ℃; for 0.333333h; pH=7;

DOI:10.1134/S1070363213040282

Reference yield: 95.0%

p-aminobenzophenone (99-92-3) → (4-nitrophenyl)ethanone (100-19-6)

Guidance literature:

With water; fluorine; In chloroform; acetonitrile; at -15 ℃; for 0.0333333h; Product distribution; other substituted anilines;

DOI:10.1039/c39910000567

Reference yield: 95.0%

p-nitrobenzene iodide (636-98-6) + carbon monoxide (201230-82-2) + tetramethylstannane (594-27-4) → (4-nitrophenyl)ethanone (100-19-6)

Guidance literature:

bis(η3-allyl-μ-chloropalladium(II)); In N,N,N,N,N,N-hexamethylphosphoric triamide; at 20 ℃; for 30h;

upstream raw materials:

1-(1-methoxyvinyl)-4-nitrobenzene

phthalimide

(+/-)-2-fluoro-1-(4-nitrophenyl)ethanol

1-(4-nitro-phenyl)-ethylamine

Downstream raw materials:

1-(2-(4-nitrophenyl)-2-oxoethyl)pyridin-1-ium iodide salt

(E)-1-(4-nitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one

isonicotinic acid-[1-(4-nitro-phenyl)-ethylLiDenehydrazide]

4-nitrobenzoylacetone

Refernces

Some Amines Derived from 3-Phenyl-1-indanone

10.1021/ja01646a074

The study explores the isomerization of D-glucose to D-mannose using a resin catalyst in carbon dioxide-free water under nitrogen, yielding D-mannose phenylhydrazone. It also investigates the synthesis of amines derived from 3-phenyl-1-indanone through the Mannich reaction with various amines (dimethylamine, diethylamine, piperidine, and morpholine) and formaldehyde, resulting in low yields and unstable products. Further reductions and hydrogenations of these products led to the formation of indene derivatives and aminoalcohols, but no significant pharmacologic activity was observed. Additionally, the study examines the Mannich reaction of p-nitroacetophenone with different amines and formaldehyde, yielding p-(di)-alkylamino-p-nitropropiophenones, which were further reduced to aminoketones and reacted with phenylhydrazine to form pyrazolines.

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