Dimethyl isophthalate

Base Information

• Chemical Name: Dimethyl isophthalate
• CAS No.: 1459-93-4
• Deprecated CAS: 1352054-39-7
• Molecular Formula: C10H10O4
• Molecular Weight: 194.187
• Hs Code.: 2917399090
• European Community (EC) Number: 215-951-9
• NSC Number: 15313
• UNII: 2UY9Y3574K
• DSSTox Substance ID: DTXSID8027402
• Nikkaji Number: J7.498E
• Wikidata: Q27255627
• ChEMBL ID: CHEMBL2010300
• Mol file: 1459-93-4.mol

Synonyms:DIMETHYL ISOPHTHALATE;1459-93-4;Dimethyl m-phthalate;Dimethylisophthalate;Dimethyl benzene-1,3-dicarboxylate;Isophthalic acid dimethyl ester;Methyl isophthalate;1,3-Benzenedicarboxylic acid, dimethyl ester;Dimethyl 1,3-benzenedicarboxylate;Morflex 1129;Methyl 3-(carbomethoxy)benzoate;Isophthalic acid, dimethyl ester;NSC 15313;HSDB 6138;EINECS 215-951-9;BRN 1912251;1,3-dimethyl benzene-1,3-dicarboxylate;Dimethylester kyseliny isoftalove [Czech];Dimethylester kyseliny isoftalove;AI3-02247;WLN: 1OVR CVO1;TimTec1_000710;UNII-2UY9Y3574K;1,3-Benzenedicarboxylic acid dimethyl ester;DTXSID8027402;2UY9Y3574K;Isophthalic acid, bis-methyl ester;1,3-Benzenedicarboxylic acid, 1,3-dimethyl ester;4-09-00-03293 (Beilstein Handbook Reference);NSC15313;NSC-15313;NCGC00164080-01;NCI60_008161;EC 215-951-9;DTXCID307402;CAS-1459-93-4;1007509-57-0;ISOPHTHALIC ACID DIMETHYL ESTER (D6);Uniplex 270;phenyl4-chlorobutyrate;ST010169;Isophthalic acid dimethyl;DiMethyl Isophthalate--d4;SCHEMBL34953;194239_ALDRICH;1,3-Di(methoxycarbonyl)benzene;CHEMBL2010300;HMS1536A06;AMY30310;DIMETHYL ISOPHTHALATE [HSDB];Tox21_201345;Tox21_303209;MFCD00008433;STK431255;ZINC00061511;AKOS003306018;2,4-dimethylbenzene-1,3-dicarboxylate;NCGC00164080-02;NCGC00164080-03;NCGC00257185-01;NCGC00258897-01;AC-19625;BS-15142;Dimethyl isophthalate, analytical standard;LS-85240;benzene-1,3-dicarboxylic acid dimethyl ester;Dimethyl isophthalate, ReagentPlus(R), 99%;FT-0627451;I0157;EN300-83819;Dimethyl isophthalate, purum, >=98.0% (GC);A808436;1,3-BENZENEDICARBOXYLIC ACID,DIMETHYL ESTER;J-008179;BRD-K66232078-001-01-0;Dimethyl isophthalate, Vetec(TM) reagent grade, 98%;Q27255627;F0001-0520;Dimethyl isophthalate, TraceCERT(R), certified reference material

Chemical Property of Dimethyl isophthalate

Chemical Property:

• Appearance/Colour: white to off-white flakes or crystalline powder
• Vapor Pressure: 0.00288mmHg at 25°C
• Melting Point: 64-68 °C
• Refractive Index: 1.514
• Boiling Point: 285 °C at 760 mmHg
• Flash Point: 148 °C
• PSA: 52.60000
• Density: 1.175 g/cm³
• LogP: 1.25980
• Water Solubility.: Insoluble
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 194.05790880
• Heavy Atom Count: 14
• Complexity: 202

Purity/Quality:

99.5%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi:Irritant
• Statements: R36:
• Safety Statements: S26:; S36:

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Dimethyl isophthalate

There total 77 articles about Dimethyl 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%

methanol (67-56-1) + isophthalic acid (121-91-5) → dimethyl Isophthalate (1459-93-4)

Guidance literature:

With boron trifluoride; at 65 ℃; for 0.333333h;

DOI:10.1021/ac049919h

Reference yield: 100.0%

phosgene (75-44-5) + isophthalic acid (121-91-5) → dimethyl Isophthalate (1459-93-4) + benzene-1,3-dicarbonyl dichloride (99-63-8)

Guidance literature:

With pyridine; In dichloromethane;

Reference yield: 99.0%

dimethyl 5-pivaloxyisophthalate (1283160-97-3) → dimethyl Isophthalate (1459-93-4)

Guidance literature:

With bis(1,5-cyclooctadiene)nickel⁽⁰⁾; (dimethoxy)methylsilane; tricyclohexylphosphine; In toluene; at 80 ℃; for 12h; Inert atmosphere;

DOI:10.1039/c0cc05169a

upstream raw materials:

diazomethane

isophthalic acid

methanol

benzene-1,3-dicarbonyl dichloride

Downstream raw materials:

1,3-bis[1,1-diphenyl-1-hydroxymethyl]benzene

benzene 1,3-dicarboxylic acid monomethyl ester

cis-cyclohexane-1,3-dicarboxylic acid

trans rac-cyclohexyl 1,3-dicarboxylic acid

Refernces

• 1、 Kraus, George A.,Wang, Shuai. "Synthesis of isophthalates from methyl coumalate". . p. 56760 - 56763. Retrieved 2017.
• 2、 Wilson, Benjamin H.,Scott, Hayley S.,Qazvini, Omid T.,Telfer, Shane G.,Mathonière, Corine,Clérac, Rodolphe,Kruger, Paul E.. "A supramolecular porous material comprising Fe(ii) mesocates". . p. 13391 - 13394. Retrieved 2018.
• 3、 Kolthoff,Chantooni Jr.. "". . p. 7465,7466. Retrieved 1976.
• 4、 Ashbrook, Chloe,Carnell, Andrew J.,Goulding, Ellie,Hatton, Harry,Johnson, James R.,Kershaw, Neil M.,McCue, Hannah V.,Rigden, Daniel J.,Ward, Lucy C.. "Carboxyl Methyltransferase Catalysed Formation of Mono- and Dimethyl Esters under Aqueous Conditions: Application in Cascade Biocatalysis". supporting information. . Retrieved 2022/02/21.
• 5、 -. "Method for coproducing methyl benzoic acid Process for the production of methyl benzoates and diesters of phthalic acids". Paragraph 0125-0175. . Retrieved 2021/02/09.