2,4,6-Trihydroxybenzaldehyde

Base Information

• Chemical Name: 2,4,6-Trihydroxybenzaldehyde
• CAS No.: 487-70-7
• Molecular Formula: C7H6O4
• Molecular Weight: 154.122
• Hs Code.: 29124990
• European Community (EC) Number: 207-663-7
• NSC Number: 38610
• UNII: I70C45KRO9
• DSSTox Substance ID: DTXSID90197594
• Nikkaji Number: J148.960G
• Wikidata: Q72513457
• Metabolomics Workbench ID: 128845
• ChEMBL ID: CHEMBL2403487
• Mol file: 487-70-7.mol

Synonyms:2,4,6-trihydroxybenzaldehyde;phloroglucinol aldehyde

Chemical Property of 2,4,6-Trihydroxybenzaldehyde

Chemical Property:

• Appearance/Colour: pale pink crystalline powder
• Vapor Pressure: 0.000186mmHg at 25°C
• Melting Point: 195 °C (dec.)(lit.)
• Refractive Index: 1.734
• Boiling Point: 319.1 °C at 760 mmHg
• PKA: 7.37±0.23(Predicted)
• Flash Point: 161 °C
• PSA: 77.76000
• Density: 1.598 g/cm³
• LogP: 0.61590
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Sensitive.: Air Sensitive
• Solubility.: DMSO (Slightly), Methanol (Slightlly, Heated)
• Water Solubility.: Soluble in water.
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 154.02660867
• Heavy Atom Count: 11
• Complexity: 135

Purity/Quality:

98% ^*data from raw suppliers

2,4,6-Trihydroxybenzaldehyde ^*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=C(C=C(C(=C1O)C=O)O)O
• Uses: Reactant involved in the synthesis of biologically active molecules including:? ;2,4,6-trichlorophenyl hydrazones with potential inhibition of protein glycation1? ;Esculentoside A derivatives with haemolytic activity and LPS-induced nitric oxide production inhibition2? ;α-Nucleophiles for hydrolysis of organophosphorus nerve agents3? ;Xanthine oxidase inhibitors4? ;Non-complexes Schiff base hydrazones5? ;Methylated (±)-epigallocatechin gallate library for anticancer activity studies6 2,4,6-Trihydroxybenzaldehyde is a reactant involved in the synthesis of 2,4,6-trichlorophenyl hydrazones with potential inhibition of protein glycation and Xanthine oxidase inhibitors.

Technology Process of 2,4,6-Trihydroxybenzaldehyde

There total 24 articles about 2,4,6-Trihydroxybenzaldehyde 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: 98.0%

1,3,5-Trihydroxybenzene dihydrate (6099-90-7) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 2,4,6-trihydroxybenzaldehyde (487-70-7)

Guidance literature:

With trichlorophosphate; In ethyl acetate; at 20 ℃; for 1h; Cooling with ice;

Reference yield: 80.0%

3,5-dihydroxyphenol (108-73-6) → 2,4,6-trihydroxybenzaldehyde (487-70-7)

Guidance literature:

With trichlorophosphate; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 4h; Inert atmosphere;

Reference yield: 79.2%

2-(chloro-dimethylamino-methyl)-benzene-1,3,5-triol → 2,4,6-trihydroxybenzaldehyde (487-70-7)

Guidance literature:

With water; In methanol; at 20 ℃; for 4h;

DOI:10.1021/ja990591x

upstream raw materials:

3,5-dihydroxyphenol

bromocyane

hydrogen cyanide

Formanilid

Downstream raw materials:

2-hydroxy-4,6-dimethoxybenzaldehyde

1-benzo[1,3]dioxol-5-yl-3-(2,4,6-trihydroxy-phenyl)-propenone

(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-pyrazol-4-ylidene)-methane

5,7-Diacetoxy-3-(3-pyridyl)-cumarin