2,2-Dimethyl-6-nitro-chroman-4-one

Base Information

• Chemical Name: 2,2-Dimethyl-6-nitro-chroman-4-one
• CAS No.: 111478-49-0
• Molecular Formula: C₁₁H₁₁NO₄
• Molecular Weight: 221.213
• Hs Code.: 2932999099
• European Community (EC) Number: 676-051-3
• DSSTox Substance ID: DTXSID70563874
• Nikkaji Number: J3.368.550E
• Wikidata: Q72464926
• Mol file: 111478-49-0.mol

Synonyms:111478-49-0;2,2-Dimethyl-6-nitro-chroman-4-one;2,2-dimethyl-6-nitrochroman-4-one;2,2-dimethyl-6-nitro-3H-chromen-4-one;MFCD07369941;2,2-dimethyl-6-nitro-3,4-dihydro-2H-1-benzopyran-4-one;SCHEMBL9818795;DTXSID70563874;SKWGQIKSBYQUAP-UHFFFAOYSA-N;6-nitro-2,2-dimethyl-4-chromanone;6-Nitro-2,2-dimethylchroman-4-one;AKOS015913002;AS-37628;SY198042;CS-0172033;A13270;EN300-206943;2,2-dimethyl-6-nitro-chroman-4-one, AldrichCPR;Q-103192;Z2028741096;2,2-Dimethyl-6-nitro-2,3-dihydro-4H-1-benzopyran-4-one

Chemical Property of 2,2-Dimethyl-6-nitro-chroman-4-one

Chemical Property:

• Vapor Pressure: 1.52E-05mmHg at 25°C
• Melting Point: 373℃
• Refractive Index: 1.556
• Boiling Point: 365.9°Cat760mmHg
• Flash Point: 171.1°C
• PSA: 72.12000
• Density: 1.27g/cm³
• LogP: 2.86180
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 221.06880783
• Heavy Atom Count: 16
• Complexity: 320

Purity/Quality:

97% ^*data from raw suppliers

2,2-Dimethyl-6-nitro-chroman-4-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CC(=O)C2=C(O1)C=CC(=C2)[N+](=O)[O-])C

Technology Process of 2,2-Dimethyl-6-nitro-chroman-4-one

There total 6 articles about 2,2-Dimethyl-6-nitro-chroman-4-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: 98.0%

4-nitrophenyl-3-methylbut-2-enoic acid ester → 2,2-dimethyl-6-nitro-chroman-4-one (111478-49-0)

Guidance literature:

With potassium hydroxide; In water; benzene; at 25 ℃; for 1.75h; Inert atmosphere; Irradiation;

DOI:10.1016/j.tetlet.2014.06.081

Reference yield: 90.0%

1-(2-hydroxy-5-nitrophenyl)ethanone (1450-76-6) + acetone (67-64-1) → 2,2-dimethyl-6-nitro-chroman-4-one (111478-49-0)

Guidance literature:

With piperidine; for 0.166667h; Neat (no solvent); Microwave irradiation;

Reference yield: 4.0%

→ 2,2-dimethyl-6-nitro-chroman-4-one (111478-49-0) + 7-Bromo-6-chloro-2-methylchroman-4-one (111478-52-5)

Guidance literature:

upstream raw materials:

1-(2-hydroxy-5-nitrophenyl)ethanone

acetone

2,3-dihydro-2,2-dimethylbenzo[b]pyran-4-one

4-nitro-phenol

Downstream raw materials:

2,2-dimethyl-2H-1-benzopyran-6-amine