1-(4-Methylphenyl)-2-nitroethanone

Base Information

• Chemical Name: 1-(4-Methylphenyl)-2-nitroethanone
• CAS No.: 62968-73-4
• Molecular Formula: C9H9NO3
• Molecular Weight: 179.175
• NSC Number: 23617
• DSSTox Substance ID: DTXSID30281966
• Nikkaji Number: J1.719.299J
• Wikidata: Q82016105
• Mol file: 62968-73-4.mol

Synonyms:1-(4-methylphenyl)-2-nitroethanone;62968-73-4;NSC23617;SCHEMBL104262;2-nitro-1-(p-tolyl)-ethanone;DTXSID30281966;CCNOEADSOPKDEL-UHFFFAOYSA-N;NSC-23617

Chemical Property of 1-(4-Methylphenyl)-2-nitroethanone

Chemical Property:

• Vapor Pressure: 0.000315mmHg at 25°C
• Boiling Point: 320.6°Cat760mmHg
• Flash Point: 156°C
• Density: 1.194g/cm³
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.058243149
• Heavy Atom Count: 13
• Complexity: 201

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=O)C[N+](=O)[O-]

Technology Process of 1-(4-Methylphenyl)-2-nitroethanone

There total 20 articles about 1-(4-Methylphenyl)-2-nitroethanone 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-amino-4-methyl-β-nitrostyrene → 2-nitro-1-(p-tolyl)ethan-1-one (62968-73-4)

Guidance literature:

With hydrogenchloride; methanol; In water; for 3.5h;

DOI:10.1021/acs.orglett.8b00058

Reference yield: 94.0%

nitromethane (75-52-5) + p-Toluic acid (99-94-5) → 2-nitro-1-(p-tolyl)ethan-1-one (62968-73-4)

Guidance literature:

p-Toluic acid; With 1,1'-carbonyldiimidazole; In tetrahydrofuran; at 20 ℃; for 2h; Inert atmosphere;

nitromethane; With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

DOI:10.1021/jacs.9b10769

Reference yield: 90.0%

(1-(4-methylphenyl)-2-nitrovinyl)amine → 2-nitro-1-(p-tolyl)ethan-1-one (62968-73-4)

Guidance literature:

With sulfuric acid; In dichloromethane; at 20 ℃; for 3h;

DOI:10.1021/acs.orglett.7b03204

upstream raw materials:

(E)-2-(4-methylphenyl)-1-nitroethene

nitromethane

p-Toluic acid

1-ethenyl-4-methylbenzene

Downstream raw materials:

2-amino-4'-methylacetophenone hydrochloride

1-(1,1-Bis-ethylsulfanyl-ethyl)-4-methyl-benzene

2-(p-tolyl)quinolin-3-amine

2-phenyl-5-p-tolyloxazole