1-(4-Methyl-2-nitrophenyl)propan-2-one

Base Information

• Chemical Name: 1-(4-Methyl-2-nitrophenyl)propan-2-one
• CAS No.: 481065-79-6
• Molecular Formula: C₁₀H₁₁NO₃
• Molecular Weight: 193.202
• DSSTox Substance ID: DTXSID20582994
• Wikidata: Q82474506
• Mol file: 481065-79-6.mol

Synonyms:1-(4-Methyl-2-nitrophenyl)propan-2-one;481065-79-6;1-(4-methyl-2-nitro-phenyl)-propan-2-one;DTXSID20582994;AKOS006238180;G11009

Chemical Property of 1-(4-Methyl-2-nitrophenyl)propan-2-one

Chemical Property:

• PSA: 62.89000
• LogP: 2.55790
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 193.07389321
• Heavy Atom Count: 14
• Complexity: 234

Purity/Quality:

1-(4-methyl-2-nitrophenyl)propan-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(4-Methyl-2-nitrophenyl)propan-2-one

There total 3 articles about 1-(4-Methyl-2-nitrophenyl)propan-2-one 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: 83.0%

4-Hydroxy-4-methyl-2-pentanone (123-42-2) + 4-Bromo-3-nitrotoluene (5326-34-1) → 1-(4-methyl-2-nitrophenyl)propan-2-one (481065-79-6)

Guidance literature:

With palladium diacetate; caesium carbonate; triphenylphosphine; In toluene; at 120 ℃; for 5h; Inert atmosphere; Schlenk technique; Sealed tube;

DOI:10.1021/acs.joc.5b02098

Reference yield: 61.0%

4-Hydroxy-4-methyl-2-pentanone (123-42-2) + 1-chloro-4-methyl-2-nitro-benzene (89-60-1) → 1-(4-methyl-2-nitrophenyl)propan-2-one (481065-79-6)

Guidance literature:

With palladium diacetate; caesium carbonate; triphenylphosphine; In toluene; at 120 ℃; for 5h; Inert atmosphere; Schlenk technique; Sealed tube;

DOI:10.1021/acs.joc.5b02098

Reference yield: 60.0%

Isopropenyl acetate (108-22-5) + 2-nitro-4-methylbenzene diazonium tetrafluoroborate → 1-(4-methyl-2-nitrophenyl)propan-2-one (481065-79-6)

Guidance literature:

With potassium acetate; In water; acetone; at 20 ℃;

DOI:10.1021/jo062483g

upstream raw materials:

Isopropenyl acetate

4-Hydroxy-4-methyl-2-pentanone

4-Bromo-3-nitrotoluene

1-chloro-4-methyl-2-nitro-benzene

Downstream raw materials:

methyl 2-(2,6-dimethyl-1H-indol-3-yl)-2-oxoacetate