2,4-DI-Tert-butyl-5-nitrophenyl methyl carbonate

Base Information

• Chemical Name: 2,4-DI-Tert-butyl-5-nitrophenyl methyl carbonate
• CAS No.: 873055-55-1
• Molecular Formula: C16H23NO5
• Molecular Weight: 309.362
• Hs Code.: 2920909090
• European Community (EC) Number: 620-345-6
• DSSTox Substance ID: DTXSID20693034
• Wikidata: Q72470067
• Mol file: 873055-55-1.mol

Synonyms:2,4-DI-TERT-BUTYL-5-NITROPHENYL METHYL CARBONATE;873055-55-1;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate;EC 620-345-6;carbonic acid 2,4-di-tert-butyl-5-nitro-phenyl ester methyl ester;2,4-di-tert-butyl-5-nitrophenylmethylcarbonate;Carbonic acid, 2,4-bis(1,1-dimethylethyl)-5-nitrophenyl methyl ester;SCHEMBL395029;AMY3461;DTXSID20693034;QBDLLAFFRJOLHZ-UHFFFAOYSA-N;BCP12297;CS-M2265;YJB05555;MFCD11113067;AKOS016013320;AS-19652;2,4-Di-t-butyl-5-nitrophenyl methyl carbonate;A26172;5-nitro-2,4-di-tert-butylphenyl methyl carbonate;2,4-Di-tert-butyl-5-nitrophenyl-d10 Methyl Carbonate;Carbonic acid,2,4-bis(1,1-diMethylethyl)-5-nitrophenyl Methyl ester

Chemical Property of 2,4-DI-Tert-butyl-5-nitrophenyl methyl carbonate

Chemical Property:

• Boiling Point: 383.484 °C at 760 mmHg
• Flash Point: 134.684 °C
• PSA: 81.35000
• Density: 1.11 g/cm³
• LogP: 4.85820
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 309.15762283
• Heavy Atom Count: 22
• Complexity: 416

Purity/Quality:

99.9% ^*data from raw suppliers

2,4-Di-tert-butyl-5-nitrophenylMethylCarbonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,4-DI-Tert-butyl-5-nitrophenyl methyl carbonate

There total 10 articles about 2,4-DI-Tert-butyl-5-nitrophenyl methyl carbonate 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: 83.6%

carbonic acid 2,4-di-tert-butyl-phenyl ester methyl ester (873055-54-0) → carbonic acid 2,4-di(tert-butyl)-5-nitrophenyl ester methyl ester (873055-55-1)

Guidance literature:

With aluminum (III) chloride; sodium nitrate; In dichloromethane; at -21 - -12 ℃; Temperature; Large scale;

Reference yield:

carbonic acid 2,4-di-tert-butyl-phenyl ester methyl ester (873055-54-0) → carbonic acid 2,4-di(tert-butyl)-5-nitrophenyl ester methyl ester (873055-55-1) + carbonic acid 2,4-di(tert-butyl)-6-nitrophenyl ester methyl ester (873055-56-2)

Guidance literature:

With sulfuric acid; nitric acid; at 0 - 50 ℃; for 2h;

Reference yield:

2,4-di-tert-Butylphenol (96-76-4) + methyl chloroformate (79-22-1) → carbonic acid 2,4-di(tert-butyl)-5-nitrophenyl ester methyl ester (873055-55-1)

Guidance literature:

2,4-di-tert-Butylphenol; methyl chloroformate; With dmap; triethylamine; In dichloromethane; at 0 - 5 ℃; for 2h;

With sulfuric acid; nitric acid; at 0 - 5 ℃; for 1.5h;

upstream raw materials:

carbonic acid 2,4-di-tert-butyl-phenyl ester methyl ester

2,4-di-tert-Butylphenol

4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran

methyl chloroformate

Downstream raw materials:

2,4-di-tert-butyl-5-nitro-phenol

2,4-di-tert-butyl-6-nitrophenol

5-amino-2,4-di-tert-butylphenyl methyl carbonate

ivacaftor

Refernces

• 1、 -. "Pharmaceutical compositions for the treatment of cystic fibrosis transmembrane conductance regulator mediated diseases". Page/Page column 118; 119. . Retrieved 2021/04/21.
• 2、 -. "METHODS OF TREATMENT FOR CYSTIC FIBROSIS". Paragraph 00230. . Retrieved 2020/12/11.