1,2,4-Benzenetriol

Base Information

• Chemical Name: 1,2,4-Benzenetriol
• CAS No.: 533-73-3
• Molecular Formula: C6H6O3
• Molecular Weight: 126.112
• Hs Code.: 2907 29 00
• European Community (EC) Number: 208-575-1
• NSC Number: 2818
• UNII: 173O8B04RD
• DSSTox Substance ID: DTXSID3040930
• Nikkaji Number: J6.333I
• Wikipedia: Hydroxyquinol
• Wikidata: Q903332
• RXCUI: 2107302
• Metabolomics Workbench ID: 49848
• ChEMBL ID: CHEMBL3092389
• Mol file: 533-73-3.mol

Synonyms:1,2,4-Trihydroxybenzene;1,3,4-Benzenetriol;1,3,4-Trihydroxybenzene;2,5-Dihydroxyphenol;2-Hydroxy-1,4-hydroquinone;2-Hydroxy-p-benzohydroquinone;2-Hydroxyhydroquinone;4-Hydroxycatechol;HHQ;Hydroxyhydroquinone;NSC 2818;

Chemical Property of 1,2,4-Benzenetriol

Chemical Property:

• Appearance/Colour: Gray powder
• Vapor Pressure: 0.000361mmHg at 25°C
• Melting Point: 140 ºC
• Refractive Index: 1.676
• Boiling Point: 132.9 °C at 760 mmHg
• PKA: 9.58±0.10(Predicted)
• Flash Point: 34.2 °C
• PSA: 60.69000
• Density: 1.488
• LogP: 0.80340
• Storage Temp.: Keep Cold
• Sensitive.: Air Sensitive
• Solubility.: DMSO (Sparingly), Methanol (Slightly)
• Water Solubility.: freely soluble
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 126.031694049
• Heavy Atom Count: 9
• Complexity: 94.3

Purity/Quality:

99%, ^*data from raw suppliers

1,2,4-Benzenetriol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,Xi
• Statements: 22-37/38-41-36/37/38-20/21/22
• Safety Statements: 26-39-36/37/39-22

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C(C=C1O)O)O
• Uses: A metabolite of benzene. 1,2,4-Trihydroxybenzene is an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.It is used as a metabolite of benzene.

Technology Process of 1,2,4-Benzenetriol

There total 82 articles about 1,2,4-Benzenetriol 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%

1,2,4-triacetoxybenzene (613-03-6) → 1,2,4-Trihydroxybenzene (533-73-3)

Guidance literature:

With hydrogenchloride; water; In methanol; for 7h; Reagent/catalyst; Reflux;

Reference yield: 96.0%

2,4-Dihydroxybenzaldehyde (95-01-2) → 1,2,4-Trihydroxybenzene (533-73-3)

Guidance literature:

With dihydrogen peroxide; at 20 ℃; for 0.833333h; Green chemistry;

DOI:10.1039/c5gc01404b

Reference yield: 94.4%

chloro-p-hydroquinone (615-67-8) → 1,2,4-Trihydroxybenzene (533-73-3)

Guidance literature:

With sodium hydroxide; In water; at 80 ℃; for 8h;

upstream raw materials:

1,2,4-trimethoxy-benzene

pyridine hydrochloride

1,2,4-triacetoxybenzene

2,4,5-trihydroxybenzoic acid

Downstream raw materials:

1,2,4-tris-benzoyloxy-benzene

[2]furyl-(2,4,5-trihydroxy-phenyl)-ketone

3-Chlor-4-methyl-esculetin

9-(3',4'-dihydroxyphenyl)-2,6,7-trihydroxy-xanthene-3-one

Refernces

• 1、 Uotila, J. S.,Kitunen, V. H.,Coote, T.,Saastamoinen, T.,Salkinoja-Salonen, M.,Apajalahti, J. H. A.. "Metabolism of halohydroquinones in Rhodococcus chlorophenolicus PCP-1". . p. 119 - 126. Retrieved 1995.
• 2、 Guerrero, Tomás,Vázquez-Ortega, Fernanda,Lagunes, Irene,Ortiz-Blanco, Erik,Sosa-Ortiz, Gabriela,Tovar-Miranda, Ricardo,Medina, Manuel E.,Trigos, ángel. "Antagonistic activity of hydroxycoumarin-based antioxidants as possible singlet oxygen precursor photosensitizers". . . Retrieved 2021/05/10.
• 3、 Yu, Xiaoyong,Wang, Lijing,Wang, Xin,Liu, Hongzhi,Wang, Ziyuan,Huang, Yixuan,Shan, Guoqiang,Wang, Weichao,Zhu, Lingyan. "Enhanced nonradical catalytic oxidation by encapsulating cobalt into nitrogen doped graphene: highlight on interfacial interactions". supporting information. p. 7198 - 7207. Retrieved 2021/03/29.