tetrahydroxycyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 108705
• Molecular Formular: C6H4O6
• Molecular Mass: 172.09236
• Monoisotopic Mass: 172.00078785
• SMILES: OC1=C(O)C(=O)C(=C(O)C1=O)O
• Canonical SMILES: OC1=C(O)C(=O)C(=C(C1=O)O)O
• InChI: InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H
• InChIKey: DGQOCLATAPFASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrahydroxycyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: THQ; kelox
• Synonyms: TETRAHYDROXYQUINONE, INDICATOR; Tetroquinone; Tetrahydroxy-1,4-benzoquinone; Tetrahydroxy-1,4-benzenequinone; Tetrahydroxyquinone; 四羟基-1,4-苯醌; 四羟基醌

Database IDs

• CAS Number: 5676-48-2; 319-89-1
• MDL Number: MFCD00001597
• Beilstein Number: 1371548
• PubChem SID: 162094464; 24888909
• PubChem CID: 5424
• Wikipedia Title: Tetrahydroxy-1,4-benzoquinone

CALCULATED PROPERTIES

• Acid pKa: 5.983917
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.1737244
• LogD (pH = 7.4): -2.4796166
• Log P: -1.050517
• Molar Refractivity: 38.8984 cm^3
• Polarizability: 13.534979 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly soluble in cold water
• Apperance: Blue-black crystals
• Boiling Point: 370.6 °C @ 760 mmHg
• Flash Point: 192.1 °C
• Density: 2.609 g/cm3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: titration indicator (for Ba, SO4)
• Ignition Residue: ≤0.5%
• Empirical Formula (Hill Notation): C6H4O6 · 2H2O

DETAILS

MP Biomedicals - 05208394

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 87510

General description
Visit our Titration Center to learn more.