3',5'-Dinitroacetophenone

Base Information

• Chemical Name: 3',5'-Dinitroacetophenone
• CAS No.: 14401-75-3
• Molecular Formula: C8H6N2O5
• Molecular Weight: 210.146
• Hs Code.: 2914700090
• European Community (EC) Number: 625-197-6
• NSC Number: 87635
• DSSTox Substance ID: DTXSID80293175
• Nikkaji Number: J656.948J
• Wikidata: Q72472432
• Mol file: 14401-75-3.mol

Synonyms:14401-75-3;3',5'-Dinitroacetophenone;1-(3,5-dinitrophenyl)ethanone;3,5-DINITROACETOPHENONE;1-(3,5-DINITROPHENYL)ETHAN-1-ONE;NSC87635;NCIOpen2_005176;SCHEMBL3291219;DTXSID80293175;3',5'-Dinitroacetophenone, 97%;CK2561;MFCD00631987;NSC 87635;NSC-87635;AKOS003239997;AKOS015916237;AB06607;AS-45926;CS-0328720;FT-0637076;A808158;J-007897

Chemical Property of 3',5'-Dinitroacetophenone

Chemical Property:

• Vapor Pressure: 0.00821mmHg at 25°C
• Melting Point: 81-85 °C(lit.)
• Refractive Index: 1.598
• Boiling Point: 267.3 °C at 760 mmHg
• Flash Point: 114.5 °C
• PSA: 108.71000
• Density: 1.452 g/cm³
• LogP: 2.75200
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 210.02767130
• Heavy Atom Count: 15
• Complexity: 270

Purity/Quality:

98%,99%, ^*data from raw suppliers

3′,5′-Dinitroacetophenone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R41-43:
• Hazard Codes: Xi
• Statements: 41-43
• Safety Statements: 28-36/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 3',5'-Dinitroacetophenone

There total 10 articles about 3',5'-Dinitroacetophenone 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: 94.88%

acetophenone (98-86-2) → 1-(3,5-dinitrophenyl)ethanone (14401-75-3)

Guidance literature:

With sulfuric acid; nitric acid; at 0 - 140 ℃;

Reference yield:

C26H6BF15N2O5 → 1-(3,5-dinitrophenyl)ethanone (14401-75-3) + tris(pentafluorophenyl)borate (1109-15-5)

Guidance literature:

In dichloromethane; at 20 ℃;

DOI:10.1002/chem.202003916

Reference yield:

malonic acid dimethyl ester (108-59-8) + 3,5-dinitrobenoyl chloride (99-33-2) → 1-(3,5-dinitrophenyl)ethanone (14401-75-3)

Guidance literature:

With sulfuric acid; methylmagnesium bromide; acetic acid; In tetrahydrofuran; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; chloroform; water;

upstream raw materials:

3,5-Dinitrobenzoylmalonester

sulfuric acid

α-methoxy-3,5-dinitrostyrene

malonic acid dimethyl ester

Downstream raw materials:

3,5-diaminoacetophenone

1-(3-amino-5-nitrophenyl)ethanone

1-(3,5-dinitro-phenyl)-ethanone oxime

2-bromo-1-(3,5-dinitro-phenyl)-ethanone

Refernces

• 1、 NOBLES,BURCKHALTER. "Amithiozone (tibione) analogs from aralkyl ketones.". . p. 176 - 178. Retrieved 1953.
• 2、 -. "Preparation method of terbutaline sulfate". Paragraph 0058; 0063-0067. . Retrieved 2020/08/09.
• 3、 Richard, John P.,Williams, Kathleen B.. "A marcus treatment of rate constants for protonation of ring-substituted α-methoxystyrenes: Intrinsic reaction barriers and the shape of the reaction coordinate". . p. 6952 - 6961. Retrieved 2008/02/09.