2,5-Dimethylterephthalic Acid

Base Information

• Chemical Name: 2,5-Dimethylterephthalic Acid
• CAS No.: 6051-66-7
• Molecular Formula: C10H10O4
• Molecular Weight: 194.187
• Hs Code.: 2917399090
• European Community (EC) Number: 637-418-3
• NSC Number: 174018
• DSSTox Substance ID: DTXSID30306082
• Nikkaji Number: J382.985E
• Wikidata: Q72472109
• Mol file: 6051-66-7.mol

Synonyms:2,5-Dimethylterephthalic Acid;6051-66-7;2,5-dimethylbenzene-1,4-dicarboxylic acid;2,5-dimethylterephthalicacid;2,5-Dimethyl-1,4-benzenedicarboxylic acid;ss--Cumidic acid;NSC174018;SCHEMBL70135;CBDivE_002842;YSWG414;2.5-Dimethylterephthalic acid;DTXSID30306082;FKUJGZJNDUGCFU-UHFFFAOYSA-N;CK1085;MFCD00020292;AKOS004907100;AM84147;NSC-174018;2,5-Dimethyl-1,4-phenylenediacetic acid;AS-18836;CS-0110746;D2208;FT-0635957;A832759

Chemical Property of 2,5-Dimethylterephthalic Acid

Chemical Property:

• Vapor Pressure: 1.12E-06mmHg at 25°C
• Refractive Index: 1.592
• Boiling Point: 386.8 °C at 760 mmHg
• PKA: 3.14±0.25(Predicted)
• Flash Point: 201.9 °C
• PSA: 74.60000
• Density: 1.32 g/cm³
• LogP: 1.69980
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Basic Methanol (Slightly), DMSO (Heated)
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 194.05790880
• Heavy Atom Count: 14
• Complexity: 223

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,5-Dimethylterephthalic Acid ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1C(=O)O)C)C(=O)O

Technology Process of 2,5-Dimethylterephthalic Acid

There total 20 articles about 2,5-Dimethylterephthalic Acid 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: 93.0%

1,2,4,5-tetrahydro-p-xylene-3,6-dicarboxylic acid (106353-74-6) → 2,5-dimethylterephthalic acid (6051-66-7)

Guidance literature:

With palladium on activated charcoal;

Reference yield: 54.0%

tetrahydrofuran (109-99-9,24979-97-3,77392-70-2) + 2,5-dibromo-p-xylene (1074-24-4) → 2,5-dimethylterephthalic acid (6051-66-7)

Guidance literature:

tetrahydrofuran; 2,5-dibromo-p-xylene; With magnesium; at 60 ℃; Schlenk technique; Inert atmosphere; Glovebox;

With iodine; at 60 ℃; Schlenk technique; Inert atmosphere;

DOI:10.1021/jacs.0c02806

Reference yield: 50.0%

carbon dioxide (124-38-9,18923-20-1) + Potassium benzoate (582-25-2) → terephthalic acid (100-21-0) + 2-methylterephthalic acid (5156-01-4) + 2,5-dimethylterephthalic acid (6051-66-7) + 2,3,5-trimethyl-1,4-dicarboxybenzene (18087-49-5) + 2,3,5,6-tetramethyl-1,4-benzenedicarboxylic acid (14458-05-0)

Guidance literature:

With potassium acetate; potassium phthalate; zinc(II) oxide; at 450 ℃; under 25858.1 Torr;

upstream raw materials:

1,2,4,5-tetramethylbenzene

2,4,5-trimethylbenzoic acid

(2,4,5-trimethyl-phenyl)-glyoxylic acid

nitric acid

Downstream raw materials:

dimethyl 2,5-bis(bromomethyl)benzene-1,4-dicarboxylate

2,5-dibenzoylterephthalic acid

1,4-dibenzoyl-2,5-dimethyl-benzene

2,5-bis(4-methoxybenzoyl)-p-xylene

Refernces

• 1、 -. "BIS-BENZIMIDAZOLE COMPOUNDS AND METHODS OF USING SAME". Paragraph 00976-00978. . Retrieved 2019/06/05.
• 2、 -. "ALKYL CARBOXYLATE SALTS AS SOLVENTS FOR HENKEL-RELATED PROCESSES". Page/Page column 6-7. . Retrieved 2008/06/13.