CID 4356128

Base Information

• Chemical Name: CID 4356128
• CAS No.: 100-21-0
• Molecular Formula: C8H6O4
• Molecular Weight: 166.133
• Hs Code.: 2917 36 00
• Mol file: 100-21-0.mol

Synonyms:

Chemical Property of CID 4356128

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: <0.01 mm Hg ( 20 °C)
• Melting Point: 300 °C
• Refractive Index: 1.648
• Boiling Point: 392.4 °C at 760 mmHg
• PKA: 3.51(at 25℃)
• Flash Point: 260°C
• PSA: 74.60000
• Density: 1.51 g/cm³
• LogP: 1.08300
• Storage Temp.: 0-6°C
• Solubility.: 15mg/l (experimental)
• Water Solubility.: slightly soluble in water (0,017 g/L at 25°C)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 166.02660867
• Heavy Atom Count: 12
• Complexity: 186

Purity/Quality:

99% ^*data from raw suppliers

Terephthalic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)[OH2+])C(=O)[O-]
• Description: Terephthalic acid is the organic compound with formula C6H4(COOH)2. This colourless solid is a commodity chemical, used principally as a precursor to the polyester PET, used to make clothing and plastic bottles. Several million tones are produced annually. It is one of three isomeric phthalic acids.
• Uses: Terephthalic acid (TPA) is a high-tonnage chemical, widely used in the production of synthetic materials, notably polyester fibers (poly-(ethylene terephthalate)). Terephthalic acid is a benzenepolycarboxylic acid with potential anti-hemorrhagic properties. 1,4-benzenedicarboxylic acid is mainly used for the production of poly (ethylene terephthalate). Also production of plasticizer dioctyl phthalate (DOTP) and polyester plasticized agents. 1,4-benzenedicarboxylic acid and polyhydric alcohols have a condensation reaction withd iethylene glycol, triethylene glycol, glycerol, propylene glycol, butylene glycol, etc. preparation of the polyester plasticizer.

Technology Process of CID 4356128

There total 538 articles about CID 4356128 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: 97.0%

Ethyl 4-bromobenzoate (5798-75-4) + carbon monoxide (201230-82-2) → terephthalic acid (100-21-0)

Guidance literature:

With tetrabutylammomium bromide; dicobalt octacarbonyl; In sodium hydroxide; benzene; at 65 ℃; for 1.5h; Irradiation;

DOI:10.1021/jo00156a004

Reference yield: 96.0%

diethyl terephthalate (636-09-9) → terephthalic acid (100-21-0)

Guidance literature:

With PPA; at 154 ℃; for 4.2h;

DOI:10.1081/SCC-120002508

Reference yield: 91.0%

para-methylacetophenone (122-00-9) → terephthalic acid (100-21-0)

Guidance literature:

With oxygen; manganese (II) acetate tetrahydrate; cobalt(II) diacetate tetrahydrate; 1N,3N,5N-trihydroxy-1,3,5-triazin-2,4,6[1H,3H,5H]-trione; In acetic acid; at 120 ℃; for 15h; under 760.051 Torr;

DOI:10.1002/adsc.200900099

upstream raw materials:

tetrachloromethane

(4-isopropylphenyl)acetonitrile

biphenyl-4-acetaldehyde

n-butyllithium

Downstream raw materials:

diethyl terephthalate

N,N'-diphenylterephthalamide

Dactal

hexachlorobenzene

Refernces

• 1、 Yavari, Issa,Karimi, Elham. "N-hydroxyphthalimide-catalyzed oxidative production of phthalic acids from xylenes using O2/HNO3 in an ionic liquid". . p. 3420 - 3427. Retrieved 2009.
• 2、 Falcon,Campos-Martin,Al-Zahrani,Fierro. "Liquid-phase oxidation of p-xylene using N-hydroxyimides". . p. 5 - 8. Retrieved 2010.
• 3、 Chen, Dawei,Jiang, Haoran,Xu, Luo,Yuan, Xia. "Efficient oxidation of p-xylene to terephthalic acid by using N,N-dihydroxypyromellitimide in conjunction with Co-benzenetricarboxylate". . . Retrieved 2020.
• 4、 Hajimohammadi, Mahdi,Safari, Nasser,Mofakham, Hamid,Shaabani, Ahmad. "A new and efficient aerobic oxidation of aldehydes to carboxylic acids with singlet oxygen in the presence of porphyrin sensitizers and visible light". . p. 4061 - 4065. Retrieved 2010.
• 5、 Jia, Hao-Yu,Zong, Min-Hua,Zheng, Gao-Wei,Li, Ning. "One-Pot Enzyme Cascade for Controlled Synthesis of Furancarboxylic Acids from 5-Hydroxymethylfurfural by H2O2 Internal Recycling". . p. 4764 - 4768. Retrieved 2019.
• 6、 Nui, Pham Xuan,Dung, Nguyen Nho,Van Thi, Tran Thi. "Synthesis, characterization and catalytic activity of manganese(II)-cobalt(II) complexes anchored SBA-16 for liquid phase oxidation of p-xylene". . p. 1486 - 1492. Retrieved 2016.
• 7、 Fujita, Ken-ichi,Toyooka, Genki. "Synthesis of Dicarboxylic Acids from Aqueous Solutions of Diols with Hydrogen Evolution Catalyzed by an Iridium Complex". . . Retrieved 2020.
• 8、 Borsotti,Foa,Gatti. "Electrochemical oxidation of benzyl chlorides: A new synthesis of 5-methyl-2-pyrazinecarboxylic acid". . p. 207 - 208. Retrieved 1990.
• 9、 Hey,Tewfik. "-". . p. 2402. Retrieved 1965.
• 10、 Dannley et al.. "-". . p. 285,286. Retrieved 1956.