benzene-1,4-diol; cyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 77223
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: Oc1ccc(cc1)O.O=C1C=CC(=O)C=C1
• Canonical SMILES: Oc1ccc(cc1)O.O=C1C=CC(=O)C=C1
• InChI: InChI=1S/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H
• InChIKey: BDJXVNRFAQSMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,4-diol; cyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: quinone; α-hydroquinone
• Synonyms: 1,4-Benzoquinone hydroquinone complex (1:1), Cyclohexa-2,5-diene-1,4-dione benzene-1,4-diol (1:1); Quinhydrone; Quinhydrone; p-Benzoquinone hydroquinone complex; Hydroquinone: benzoquinone 1:1 complex; 氢醌:苯醌 1:1 络合物; 醌氢醌; 氢醌

Database IDs

• CAS Number: 106-34-3
• EC Number: 203-387-6
• MDL Number: MFCD00010310
• Beilstein Number: 3919222
• Merck Index: 148058
• PubChem SID: 162042096; 24853530; 24857079
• PubChem CID: 7801

CALCULATED PROPERTIES

• Acid pKa: 9.676284
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3660864
• LogD (pH = 7.4): 1.3638346
• Log P: 1.3661152
• Molar Refractivity: 30.0198 cm^3
• Polarizability: 11.536991 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-172 °C; 167-172 °C(lit.); 168-171°C; 172°C; 173-174°C
• Density: 1.400

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Light Sensitive; Toxic/Irritant/Light Sensitive/Air Sensitive/Store under Argon
• RTECS: VA4550000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-36/37/38; 22-36/37/38-50; R:22
• Safety Statements: 26-36; 26-36/37-57; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H400-H302-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Grade: puriss.
• Compostion: benzoquinone, ~50% HPLC; hydroquinone, ~50% HPLC
• Linear Formula: C6H4(OH)2 · C6H4O2

DETAILS

MP Biomedicals - 02156482

(Hydroquinone: benzoquinone 1:1 complex)

Sigma Aldrich - 282960

Packaging
25, 100 g in poly bottle

REFERENCES

• 1:1-Complex of hydroquinone and p-benzoquinone.