Diethyl isophthalate

Base Information

• Chemical Name: Diethyl isophthalate
• CAS No.: 636-53-3
• Molecular Formula: C12H14 O4
• Molecular Weight: 222.241
• Hs Code.: 2917399090
• European Community (EC) Number: 211-260-1
• NSC Number: 249815
• UNII: E1QJK560FY
• DSSTox Substance ID: DTXSID5027277
• Nikkaji Number: J79.774J
• Wikidata: Q27276756
• Mol file: 636-53-3.mol

Synonyms:DIETHYL ISOPHTHALATE;636-53-3;1,3-Benzenedicarboxylic acid, diethyl ester;Diethyl m-phthalate;Isophthalic acid, diethyl ester;diethyl benzene-1,3-dicarboxylate;Diethylisophthalate;Diethyl isophthlate;HSDB 5732;EINECS 211-260-1;UNII-E1QJK560FY;NSC 249815;BRN 2052705;E1QJK560FY;MFCD01717556;NSC-249815;1,3-diethyl benzene-1,3-dicarboxylate;Isophthalic acid diethyl;Isophthalic acid diethylester;isophthalic acid diethyl ester;SCHEMBL110276;DTXSID5027277;DIETHYL ISOPHTHALATE [HSDB];AMY30311;NSC249815;AKOS015890689;CS-W018868;GS-3111;LS-85238;SY024509;FT-0624904;I10253;1,3-Benzenedicarboxylic acid, 1,3-diethyl ester;A834453;Q27276756

Chemical Property of Diethyl isophthalate

Chemical Property:

• Appearance/Colour: Liquid
• Vapor Pressure: 0.00102mmHg at 25°C
• Melting Point: 11.5oC
• Refractive Index: 1.5080 (estimate)
• Boiling Point: 302 °C at 760 mmHg
• Flash Point: 157.7 °C
• PSA: 52.60000
• Density: 1.121 g/cm³
• LogP: 2.04000
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 222.08920892
• Heavy Atom Count: 16
• Complexity: 225

Purity/Quality:

99% ^*data from raw suppliers

Diethylisophthalate 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Plastics & Rubber -> Phthalate Esters
• Canonical SMILES: CCOC(=O)C1=CC(=CC=C1)C(=O)OCC

Technology Process of Diethyl isophthalate

There total 12 articles about Diethyl isophthalate 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%

ethanol (64-17-5) + isophthalic acid (121-91-5) → diethyl isophthalate (636-53-3)

Guidance literature:

With thionyl chloride; at 20 ℃; for 3h; Cooling with ice;

Reference yield: 69.0%

isophthalic acid (121-91-5) + boron trifluoride diethyl etherate (109-63-7) → diethyl isophthalate (636-53-3)

Guidance literature:

at 120 ℃; for 4h;

DOI:10.4314/bcse.v32i2.16

Reference yield:

1,4-dimethoxybezene (150-78-7) + C12H13N2O4(1+)*BF4(1-) → diethyl isophthalate (636-53-3) + 2',5'-Dimethoxy-biphenyl-3,5-dicarboxylic acid diethyl ester

Guidance literature:

In acetonitrile; at -48 ℃; Yield given. Yields of byproduct given; Irradiation;

DOI:10.1021/ja970599b

upstream raw materials:

ethanol

isophthalic acid

diethyl sulfate

1,4-dimethoxybezene

Downstream raw materials:

1,3-diacetylbenzene

dinonyl phthalate

m-Bisbenzene

diethyl 5-bromo-1,3-benzenedicarboxylate

Refernces

• 1、 -. "Compound with AMPK agonistic activity and preparation and application of prodrug thereof". Paragraph 0145; 0151-0152. . Retrieved 2021/10/27.
• 2、 Fang, Wan-Yin,Leng, Jing,Qin, Hua-Li. "SO2F2-Mediated One-Pot Synthesis of Aryl Carboxylic Acids and Esters from Phenols through a Pd-Catalyzed Insertion of Carbon Monoxide". supporting information. p. 2323 - 2331. Retrieved 2017/09/06.