6,7-Dihydroxycoumarin-4-acetic Acid

Base Information

• Chemical Name: 6,7-Dihydroxycoumarin-4-acetic Acid
• CAS No.: 88404-14-2
• Molecular Formula: C₁₁H₈O₆
• Molecular Weight: 236.181
• European Community (EC) Number: 635-482-7
• DSSTox Substance ID: DTXSID50419825
• Wikidata: Q82231033
• Metabolomics Workbench ID: 74228
• ChEMBL ID: CHEMBL1255817
• Mol file: 88404-14-2.mol

Synonyms:88404-14-2;6,7-Dihydroxycoumarin-4-acetic Acid;6,7-Dihydroxy-4-coumarinylacetic acid;2-(6,7-dihydroxy-2-oxochromen-4-yl)acetic acid;2-(6,7-Dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid;CHEMBL1255817;6,7-DIHYDROXYCOUMARIN-4-ACETICACID;SCHEMBL591195;DTXSID50419825;6,7-Dihydroxycoumarinyl-4-acetic;VZBNZFYHLQRFPS-UHFFFAOYSA-N;BDBM50327652;MFCD01863008;AKOS015894372;6,7-dihydroxy-4-coumarinyl acetic acid;FT-0667102;6,7-dihydroxy-4-carboxymethyl-2h-benzopyran-2-one;J-100097;2-(6,7-Dihydroxy-2-oxo-2H-chromen-4-yl)aceticacid;2H-1-Benzopyran-4-acetic acid, 6,7-dihydroxy-2-oxo-

Chemical Property of 6,7-Dihydroxycoumarin-4-acetic Acid

Chemical Property:

• Appearance/Colour: Pink Solid
• Melting Point: 230°C
• Boiling Point: 602.7±55.0 °C(Predicted)
• PKA: 4.16±0.10(Predicted)
• PSA: 107.97000
• Density: 1.638±0.06 g/cm3(Predicted)
• LogP: 0.83130
• Solubility.: DMSO: soluble
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 236.03208797
• Heavy Atom Count: 17
• Complexity: 374

Purity/Quality:

99% ^*data from raw suppliers

6,7-Dihydroxycoumarin-4-acetic 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

Useful:

• Canonical SMILES: C1=C(C2=CC(=C(C=C2OC1=O)O)O)CC(=O)O
• Uses: 6,7-Dihydroxycoumarin-4-acetic Acid (cas# 88404-14-2) is a compound useful in organic synthesis.

Technology Process of 6,7-Dihydroxycoumarin-4-acetic Acid

There total 3 articles about 6,7-Dihydroxycoumarin-4-acetic 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:

acetonedicarboxylic acid (542-05-2) + 1,2,4-Trihydroxybenzene (533-73-3) → 4-acetic acid esculetin (88404-14-2)

Guidance literature:

With sulfuric acid;

Reference yield:

acetonedicarboxylic acid (542-05-2) + 1,2,4-triacetoxybenzene (613-03-6) → 4-acetic acid esculetin (88404-14-2)

Guidance literature:

With sulfuric acid;

Reference yield:

→ 4-acetic acid esculetin (88404-14-2)

Guidance literature:

upstream raw materials:

acetonedicarboxylic acid

1,2,4-Trihydroxybenzene

1,2,4-triacetoxybenzene

Refernces