4-(4-Nitrophenyl)butan-2-one

Base Information

• Chemical Name: 4-(4-Nitrophenyl)butan-2-one
• CAS No.: 30780-19-9
• Molecular Formula: C10H11NO3
• Molecular Weight: 193.202
• DSSTox Substance ID: DTXSID70481726
• Nikkaji Number: J815.854A
• Wikidata: Q82317313
• Mol file: 30780-19-9.mol

Synonyms:4-(4-Nitrophenyl)butan-2-one;30780-19-9;2-Butanone, 4-(4-nitrophenyl)-;SCHEMBL8855273;DTXSID70481726;BQCIKEHCNRRAKU-UHFFFAOYSA-N;MFCD11655141;methyl 2-(4-nitrophenyl)ethyl ketone;AKOS009390603;AS-50149;CS-0155062;O11075;EN300-1855831

Chemical Property of 4-(4-Nitrophenyl)butan-2-one

Chemical Property:

• PSA: 62.89000
• LogP: 2.63960
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 193.07389321
• Heavy Atom Count: 14
• Complexity: 214

Purity/Quality:

99% ^*data from raw suppliers

4-(4-Nitrophenyl)butan-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)CCC1=CC=C(C=C1)[N+](=O)[O-]

Technology Process of 4-(4-Nitrophenyl)butan-2-one

There total 21 articles about 4-(4-Nitrophenyl)butan-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: 100.0%

1-(ethoxycarbonyl)-1-(p-nitrobenzyl)-2-propanone (61713-40-4) → 4-(4-nitrophenyl)butan-2-one (30780-19-9)

Guidance literature:

With hydrogenchloride; acetic acid; In water; for 24h; Reflux;

DOI:10.1016/j.bmc.2014.02.041

Reference yield: 98.0%

p-nitrobenzene iodide (636-98-6) + 2-hydroxy-3-butene (598-32-3) → 4-(4-nitrophenyl)butan-2-one (30780-19-9)

Guidance literature:

With tetrabutyl-ammonium chloride; sodium hydrogencarbonate; In N,N-dimethyl-formamide; at 100 ℃; for 4h; regioselective reaction; Inert atmosphere;

DOI:10.3184/174751913X13668131126257

Reference yield: 86.9%

4-nitrobenzaldehdye (555-16-8) + 1-triphenylphosphoranylidene-2-propanone (1439-36-7) → 4-(4-nitrophenyl)butan-2-one (30780-19-9)

Guidance literature:

4-nitrobenzaldehdye; 1-triphenylphosphoranylidene-2-propanone; In dichloromethane; at 60 ℃; for 8h;

With trichlorosilane; In dichloromethane; at 20 ℃; for 3h; Temperature;

upstream raw materials:

4-Phenyl-2-butanone

p-nitrobenzene iodide

2-hydroxy-3-butene

nitric acid

Downstream raw materials:

1-bromo-4-(4-nitrophenyl)butan-2-one

tert-butyl 2-{4-[2-(tert-butoxy)-2-oxoethyl]-7-[4-(4-nitrophenyl)-2-oxobutyl]-1,4,7-triazanonan-1-yl}acetate

tert-butyl 2-{4-[2-(tert-butoxy)-2-oxoethyl]-7-[2-hydroxy-4-(4-nitrophenyl)butyl]-1,4,7-triazanonan-1-yl}acetate

2-[4-(carboxymethyl)-7-[4-(4-nitrophenyl)-2-oxobutyl]-1,4,7-triazanonan-1-yl]acetic acid

Refernces

• 1、 Ha, Hyeonbin,Choi, Ho Jeong,Park, Hahyoun,Gwon, Yunyeong,Lee, Jiin,Kwak, Jaesung,Kim, Min,Jung, Byunghyuck. "Pd-Catalyzed Regio- and Stereoselective sp3 C?H Arylation of Primary Aliphatic Amines: Mechanistic Studies and Synthetic Applications". supporting information. p. 1136 - 1145. Retrieved 2021/02/12.
• 2、 -. "Synthetic preparation method of stable isotope labeled phenylethanolamine A". Paragraph 0037; 0039; 0040; 0044; 0045; 0049; 0050. . Retrieved 2021/03/05.