2-Formylterephthalic acid

Base Information

• Chemical Name: 2-Formylterephthalic acid
• CAS No.: 69526-90-5
• Molecular Formula: C9H6 O5
• Molecular Weight: 194.144
• DSSTox Substance ID: DTXSID80594316
• Wikidata: Q82489114
• Mol file: 69526-90-5.mol

Synonyms:2-formylterephthalic acid;69526-90-5;2-formylbenzene-1,4-dicarboxylic acid;2-Formyl terephthalic acid;2-formylterephthalicacid;2-FORMYL-1,4-BENZENEDICARBOXYLIC ACID;SCHEMBL1302677;DTXSID80594316;F73310;A836529

Chemical Property of 2-Formylterephthalic acid

Chemical Property:

• Melting Point: 242 °C
• Boiling Point: 451.0±40.0 °C(Predicted)
• PKA: 3.44±0.10(Predicted)
• PSA: 91.67000
• Density: 1.538±0.06 g/cm3(Predicted)
• LogP: 0.89550
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 194.02152329
• Heavy Atom Count: 14
• Complexity: 260

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)C=O)C(=O)O

Technology Process of 2-Formylterephthalic acid

There total 10 articles about 2-Formylterephthalic 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: 92.0%

dimethyl 2-(diacetoxymethyl)terephthalate → 2-formylterephthalic acid (69526-90-5)

Guidance literature:

With hydrogenchloride; In water; at 100 ℃;

DOI:10.1039/d0cc05568a

Reference yield:

2-methyl-1,4-dicyanobenzene (55984-93-5) → 2-formylterephthalic acid (69526-90-5)

Guidance literature:

Multi-step reaction with 4 steps

1.1: sulfuric acid / 24 h / 90 °C

1.2: 24 h / 0 - 110 °C

2.1: sulfuric acid / 18 h / 95 °C

3.1: sulfuric acid; chromium(VI) oxide / acetic anhydride / 0 - 5 °C

4.1: hydrogenchloride / water / 100 °C

With chromium(VI) oxide; hydrogenchloride; sulfuric acid; In water; acetic anhydride;

DOI:10.1039/d0cc05568a

Reference yield:

2-methylterephthalic acid (5156-01-4) → 2-formylterephthalic acid (69526-90-5)

Guidance literature:

Multi-step reaction with 3 steps

1: sulfuric acid / 18 h / 95 °C

2: sulfuric acid; chromium(VI) oxide / acetic anhydride / 0 - 5 °C

3: hydrogenchloride / water / 100 °C

With chromium(VI) oxide; hydrogenchloride; sulfuric acid; In water; acetic anhydride;

DOI:10.1039/d0cc05568a

upstream raw materials:

water

m-xylene

2,4-dimethylbenzoyl chloride

2,4-dimethylacetophenone.

Downstream raw materials:

5-carboxyphtalide

6-carboxy-2-phenyl-1(2H)-phthalazinone

Refernces

• 1、 Xi, Fu-Gui,Sun, Wei,Dong, Zhi-Yun,Yang, Ning-Ning,Gong, Teng,Gao, En-Qing. "An: In situ approach to functionalize metal-organic frameworks with tertiary aliphatic amino groups". supporting information. p. 13177 - 13180. Retrieved 2020/11/09.