2-Methylisophthalic acid

Base Information

• Chemical Name: 2-Methylisophthalic acid
• CAS No.: 15120-47-5
• Molecular Formula: C9H8O4
• Molecular Weight: 180.16
• Hs Code.: 2917399590
• DSSTox Substance ID: DTXSID80466089
• Nikkaji Number: J167.559A
• Wikidata: Q72492232
• Mol file: 15120-47-5.mol

Synonyms:2-methylisophthalic acid;15120-47-5;2-methylbenzene-1,3-dicarboxylic Acid;2,6-DICARBOXYTOLUENE;2,6-Toluenedicarboxylic acid;1,3-Benzenedicarboxylic acid, 2-methyl-;2-methylisophthalicacid;SCHEMBL756585;DTXSID80466089;AIDLAEPHWROGFI-UHFFFAOYSA-N;AMY13244;MFCD00157035;AKOS006273886;2-methyl-benzene-1,3-dicarboxylic acid;AS-33236;CS-0437947;FT-0703187;A809134

Chemical Property of 2-Methylisophthalic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 236-238 °C
• Boiling Point: 402.395oC at 760 mmHg
• PKA: 3.28±0.10(Predicted)
• Flash Point: 211.321oC
• PSA: 74.60000
• Density: 1.378g/cm3
• LogP: 1.39140
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 180.04225873
• Heavy Atom Count: 13
• Complexity: 202

Purity/Quality:

98%Min ^*data from raw suppliers

2-MethylisophthalicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Methylisophthalic acid

There total 18 articles about 2-Methylisophthalic 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: 96.0%

2,6-dicyanotoluene (2317-22-8) → 2-methyl-1,3-benzenedicarbocylic acid (15120-47-5)

Guidance literature:

With sodium hydroxide; In water; at 100 ℃; Sealed tube;

DOI:10.1021/jacs.6b08171

Reference yield: 73.0%

acide 2,6-carboxyphenylglyoxalique (3112-43-4) → 2-methyl-1,3-benzenedicarbocylic acid (15120-47-5)

Guidance literature:

Ra-Ni; at 250 ℃;

Reference yield:

2,6-dichlorotoluene (118-69-4) → 2-methyl-1,3-benzenedicarbocylic acid (15120-47-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 78 percent / N-methylpyrrolidinone / 18 h / Heating

2: 1) 20percent aq. KOH, 2) conc. HCl / 1) 5h, reflux

With 1-methyl-pyrrolidin-2-one; hydrogenchloride; potassium hydroxide;

DOI:10.1055/s-1990-26963

upstream raw materials:

2-methyl-3-cyano-benzoic acid

acide 2,6-carboxyphenylglyoxalique

carbon dioxide

tert-butyl-phenyl sulfone

Downstream raw materials:

dimethyl 2-methylbenzene-1,3-dicarboxylate

2-methyl-1,3-benzenedicarbonyl dichloride

2-Methyl-isophthalsaeure-diaethylester

2,3,2',3'-tetramethyl-bibenzyl

Refernces

• 1、 Groendyke, Brian J.,Abusalim, Deyaa I.,Cook, Silas P.. "Iron-Catalyzed, Fluoroamide-Directed C-H Fluorination". supporting information. p. 12771 - 12774. Retrieved 2016/10/13.
• 2、 Mizutani, Tadashi,Ema, Tadashi,Tomita, Takashi,Kuroda, Yasuhisa,Ogoshi, Hisanobu. "Design and synthesis of a trifunctional chiral porphyrin with C2 symmetry as a chiral recognition host for amino acid esters". . p. 4240 - 4250. Retrieved 2007/10/02.