benzene-1,2,4-triol

• ChemBase ID: 89781
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: Oc1c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)O
• InChI: InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
• InChIKey: GGNQRNBDZQJCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2,4-triol
• IUPAC Traditional name: 1,2,4-benzenetriol
• Synonyms: 2-Hydroxy-1,4-hydroquinone; 2-Hydroxy-p-benzohydroquinone; 2-Hydroxyhydroquinone; HHQ; NSC 2818; 1,2,4-Benzenetriol; 1,2,4-Benzenetriol; 1,2,4-Trihydroxybenzene 99%; Hydroxyhydroquinone; Oxyhydroquinone; 1,2,4-Trihydroxybenzene; Benzene-1,2,4-triol; 4-Hydroxycatechol; 2,5-Dihydroxyphenol; 1,3,4-Benzenetriol; 1,3,4-Trihydroxybenzene; Hydroxyquinol; 1,2,4-Benzenetriol; 1,2,4-Trihydroxybenzene; 羟基氢醌; 1,2,4-苯三酚; 1,2,4-三羟基苯

Database IDs

• CAS Number: 533-73-3
• EC Number: 208-575-1
• MDL Number: MFCD00002198
• Beilstein Number: 2042863
• Merck Index: 141073
• PubChem SID: 162076637; 24850442
• PubChem CID: 10787
• CHEBI ID: 16971
• Chemspider ID: 10331
• KEGG ID: C02814
• Wikipedia Title: Hydroxyquinol

CALCULATED PROPERTIES

• Acid pKa: 9.385614
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0624937
• LogD (pH = 7.4): 1.0581113
• Log P: 1.0625498
• Molar Refractivity: 32.0007 cm^3
• Polarizability: 12.179838 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Greyish Brown Solid
• Melting Point: 138-140°C; 140 °C (subl.)(lit.); 140(subl.)°C; ca 140°C subl.

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Air & Light Sensitive; Irritant/Keep Cold/Air Sensitive
• RTECS: DC4200000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38-43
• Safety Statements: 24-26-37; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H317-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Grade: ReagentPlus®
• Linear Formula: C6H3(OH)3

DETAILS

Sigma Aldrich - 173401

Packaging
1, 5, 25 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 173401.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - B189800

A metabolite of benzene.

REFERENCES

• Aoyama, K., et al.: Toxicol. Appl. Pharmacol., 85, 92 (1986)
• Sutter, T., et al.: J. Biol. Chem., 269, 1309 (1986)
• Farris, G., et al.: Toxicology, 118, 137 (1986)
• Jason, J., et al.: J. Immunol. Methods, 207, 13 (1986)
• Lee, M., et al.: Immunology, 106,