Diethyl 5-nitroisophthalate

Base Information

• Chemical Name: Diethyl 5-nitroisophthalate
• CAS No.: 10560-13-1
• Molecular Formula: C12H13NO6
• Molecular Weight: 267.238
• Hs Code.: 2917399090
• European Community (EC) Number: 234-144-2
• DSSTox Substance ID: DTXSID40909624
• Nikkaji Number: J226.988K
• Wikidata: Q72462041
• Mol file: 10560-13-1.mol

Synonyms:Diethyl 5-nitroisophthalate;10560-13-1;Diethyl5-nitroisophthalate;diethyl 5-nitrobenzene-1,3-dicarboxylate;EINECS 234-144-2;1,3-Benzenedicarboxylicacid, 5-nitro-, 1,3-diethyl ester;5-Nitro-1,3-benzenedicarboxylic acid diethyl ester;SCHEMBL8076355;DTXSID40909624;DIETHYL-5-NITROISOPHTHALATE;AKOS015888935;FT-0636740;5-NITRO-ISOPHTHALIC ACID DIETHYL ESTER;W-108782

Chemical Property of Diethyl 5-nitroisophthalate

Chemical Property:

• Appearance/Colour: White or pale yellow powder
• Vapor Pressure: 1.15E-05mmHg at 25°C
• Refractive Index: 1.537
• Boiling Point: 384.405 °C at 760 mmHg
• Flash Point: 164.049 °C
• PSA: 98.42000
• Density: 1.272 g/cm³
• LogP: 2.47140
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 267.07428713
• Heavy Atom Count: 19
• Complexity: 325

Purity/Quality:

99% ^*data from raw suppliers

Diethyl5-nitroisophthalate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Diethyl 5-nitroisophthalate

There total 3 articles about Diethyl 5-nitroisophthalate 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: 88.0%

ethanol (64-17-5) + 5-nitrobenzene-1,3-dicarboxylic acid (618-88-2) → diethyl 5-nitro-isophthalate (10560-13-1)

Guidance literature:

With sulfuric acid; for 36h; Heating;

DOI:10.1021/ol0165591 DOI:10.1021/jo0499773

Reference yield: 80.0%

diethyl isophthalate (636-53-3) → diethyl 5-nitro-isophthalate (10560-13-1)

Guidance literature:

With sulfur dioxide; dinitrogen pentoxide; 1.) -78 to -11 deg C, 2 h, 2.) -11 deg C, 2 h;

Reference yield:

→ diethyl 5-nitro-isophthalate (10560-13-1)

Guidance literature:

upstream raw materials:

ethanol

5-nitrobenzene-1,3-dicarboxylic acid

diethyl isophthalate

Downstream raw materials:

(Z)-3-(3,5-Bis-hydroxymethyl-phenyl)-2-methoxymethyl-acrylonitrile

3,5-bis(hydroxymethyl)benzonitrile

3,5-bis(hydroxymethyl)benzaldehyde

[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-5-hydroxymethyl-phenyl]-methanol

Refernces

• 1、 Wang, Shuangxi,Advincula, Rigoberto C.. "Design and synthesis of photoresponsive poly(benzyl ester) dendrimers with all-azobenzene repeating units". . p. 3831 - 3833. Retrieved 2007/10/03.
• 2、 Bakke, Jan M.,Hegbom, Ingrid. "Diitrogen Pentoxide-Sulfur Dioxide, a New Nitration System". . p. 181 - 182. Retrieved 2007/10/02.