5-Methylisophthalic acid

Base Information

• Chemical Name: 5-Methylisophthalic acid
• CAS No.: 499-49-0
• Molecular Formula: C9H8 O4
• Molecular Weight: 180.16
• Hs Code.: 29173990
• European Community (EC) Number: 207-881-2
• NSC Number: 41436
• UNII: L828A4V3R6
• DSSTox Substance ID: DTXSID50198143
• Nikkaji Number: J101.876K
• Wikipedia: Uvitic_acid
• Wikidata: Q27891747
• Mol file: 499-49-0.mol

Synonyms:5-Methylisophthalic acid;499-49-0;5-methylbenzene-1,3-dicarboxylic acid;UVITIC ACID;5-Methyl-1,3-benzenedicarboxylic acid;1,3-Benzenedicarboxylic acid, 5-methyl-;Isophthalic acid, 5-methyl-;MFCD00013986;L828A4V3R6;EINECS 207-881-2;NSC-41436;5-MethylisophthalicAcid;Uvitinsaure;5-methyl-1,3-benzoic acid;SCHEMBL40661;UNII-L828A4V3R6;toluene-3,5-dicarboxylic acid;5-Methylisophthalic acid, 97%;DTXSID50198143;NSC41436;BBL101990;NSC 41436;STL555787;AKOS015891094;CS-W016008;PS-3522;SY005375;AM20060639;FT-0620641;M1903;EN300-113870;Z1255485636

Chemical Property of 5-Methylisophthalic acid

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 2.06E-07mmHg at 25°C
• Melting Point: 299-303 ºC
• Boiling Point: 408.7 °C at 760 mmHg
• PKA: 3.60±0.10(Predicted)
• Flash Point: 215.1 °C
• PSA: 74.60000
• Density: 1.377 g/cm³
• LogP: 1.39140
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• 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%,99%, ^*data from raw suppliers

5-Methylisophthalic Acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)C(=O)O)C(=O)O
• Uses: 5-Methylisophthalic acid can be used in the synthesis of a La(III)–Co(II) heterometallic framework via reaction with lanthanum(III)chloride hydrate and cobalt(II)acetate under ionothermal conditions.

Technology Process of 5-Methylisophthalic acid

There total 31 articles about 5-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: 38.0%

1,3,5-trimethyl-benzene (108-67-8) → 5-methylisophthalic aicd (499-49-0)

Guidance literature:

With tert.-butylhydroperoxide; In water; at 80 ℃; for 24h;

DOI:10.1055/s-0037-1611877

Reference yield: 25.0%

1,3,5-trimethyl-benzene (108-67-8) → 5-methylisophthalic aicd (499-49-0) + benzene-1,3,5-tricarboxylic acid (554-95-0)

Guidance literature:

With air; acetic acid; 1N,3N,5N-trihydroxy-1,3,5-triazin-2,4,6[1H,3H,5H]-trione; zirconyl acetate; at 120 ℃; for 6h; under 15200 Torr; Further Variations:; Catalysts; Temperatures; Product distribution;

DOI:10.1016/j.tet.2005.12.079

Reference yield: 15.0%

1,3,5-trimethyl-benzene (108-67-8) → 3,5-dimethylbenzoic acid (499-06-9) + 5-methylisophthalic aicd (499-49-0)

Guidance literature:

With tert.-butylhydroperoxide; mesoporous chromosilicate (Cr-MCM-41); In methanol; for 15h; Heating;

DOI:10.1016/S0040-4039(97)00687-4

upstream raw materials:

3,5-dimethylbenzoic acid

1-(3,5-dimethyl-phenyl)-2-methyl-propene

5-methyl-cyclohexa-1,3-diene-1,3,5-tricarboxylic acid

1,3,5-trimethyl-benzene

Downstream raw materials:

diethyl 5-methylisophthalate

benzene-1,3,5-tricarboxylic acid

5-Methylisophthalsaeure-dimethylester

5-methylisophthaloyl dichloride

Refernces

• 1、 -. "Method for preparing benzene carboxylic acid through liquid-phase oxidation of methyl-substituted benzene". Paragraph 0135-0139. . Retrieved 2021/02/06.
• 2、 -. "Inclusion complex containing epoxy resin composition for semiconductor encapsulation". . . Retrieved 2014/03/21.