benzene-1,4-diol

• ChemBase ID: 102977
• Molecular Formular: C6H6O2
• Molecular Mass: 110.11064
• Monoisotopic Mass: 110.03677943
• SMILES: Oc1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)O
• InChI: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
• InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,4-diol
• IUPAC Traditional name: α-hydroquinone
• Synonyms: Quinol; 1,4-dihydroxybenzene; 1,4-Benzenediol; 1,4-Dihydroxybenzene; HYDROQUINONE; Hydroquinone; Idrochinone; Quinol/1-4 dihydroxy benzene/1-4 hydroxy benzene; HQ; Hydroquinone; 1,4-Benzoquinol; Dihydroquinone; Eldopacque; Eldopaque; Eldopaque Forte; Eldoquin; 4-Hydroxyphenol; p-Hydroxyphenol; p-Phenylenediol; p-Quinol; 1,4-二羟基苯; 1,4-苯二酚; 对苯二酚

Database IDs

• CAS Number: 123-31-9
• EC Number: 204-617-8
• MDL Number: MFCD00002339
• Beilstein Number: 605970
• Merck Index: 144808
• PubChem SID: 24895484; 162091315; 24278475; 24895587
• PubChem CID: 785
• CHEBI ID: 17594
• ATC CODE: D11AX11
• CHEMBL: 537
• Chemspider ID: 764
• KEGG ID: D00073
• Unique Ingredient Identifier: XV74C1N1AE
• Wikipedia Title: Hydroquinone

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

• Solubility: 5.9 g/100 mL (15 °C) in water; DMSO; H2O: soluble50 mg/mL, clear; Methanol; Water
• Apperance: Off-White Solid; white solid
• Melting Point: 170 - 171 °C; 170-171°C; 170-172°C; 171-173 °C; 171-175 °C; 172°C; 172-175 °C(lit.)
• Boiling Point: 285 °C(lit.); 285-287°C; 287 °C at 1013 hPa; 287°C
• Flash Point: 165 °C (closed cup); 165 °C; 165°C(329°F); 329 °F
• Auto Ignition Point: 515 °C at 1013 hPa; 930 °F
• Density: 1.3 g cm^-3, solid; 1.320; 1.358 g/cm^3 at 20 °C
• Vapor Pressure: .00002 hPa at 25 °C; 1 mmHg ( 132 °C)
• Vapor Density: 3.81 (air = 1); 3.81 (vs air)

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C), Protect from light
• RTECS: MX3500000
• European Hazard Symbols: Carc. Cat. 3; Dangerous for the environment (N); Harmful (Xn); Muta. Cat. 3; Nature polluting (N); X; Harmful (Xn)
• UN Number: 2662; UN3077
• German water hazard class: 3
• Hazard Class: 6.1; 9
• Packing Group: III
• Australian Hazchem: 2Z
• Risk Statements: 22-40-41-43-50-68; 22-40-41-43-68-50; R:22-40-41-43-50; R22 R40 R41 R43 R50 R68
• Safety Statements: 26-36/37/39-61; S:26-61-36/37/39; S2 S26 S36/37/39 S61
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• NFPA704:
  

  1

  2
• GHS Hazard statements: H302-H317-H318-H341-H351-H400; H318-H341-H351-H400-H302-H317
• GHS Precautionary statements: P273-P280-P305 + P351 + P338; P280-P273-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥99%; ≥99.0%; ≥99.0% (HPLC); ≥99.5%; ≥99.5% (HPLC); 99%
• Grade: puriss.; ReagentPlus®; SAJ first grade; SAJ special grade
• Suitability: meets USP testing specifications; suitable for pesticide residue analysis; suitable for photographic applications
• Ignition Residue: ≤0.1% (as SO4)
• Impurities: ≤0.002% heavy metals (as Pb); ≤0.6% water (Karl Fischer)
• Antion Traces: chloride (Cl-): ≤500 mg/kg; chloride (Cl-): ≤500 ppm; sulfate (SO42-): ≤300 mg/kg; sulfate (SO42-): ≤300 ppm
• Linear Formula: C6H4-1,4-(OH)2
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02150131

Crystalline

Sigma Aldrich - H9003

包装
1 kg in poly bottle
100, 500 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - H17902

Packaging
100, 500 g in poly bottle
2 kg in poly drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - H714715

Hydroquinone is used as photographic reducer and developer; as reagent in the determination of small quantities of phosphate; as antioxidant. Depigmentor.

REFERENCES

• Woodard, et al.: Fed. Proc., 8, 348 (1949)
• Kari, F.W., et al.: Food Chem. Toxicol., 30, 737 (1949)
• Forms inclusion compounds (clathrates) with three molecules of hydroquinone held together by H bonds to form a cage in which a single guest molecule can be accommodated. For a review, see: D. D. MacNicol in Inclusion Compounds, Vol. 2, J. L. Atwood et al, Eds., Academic Press, London (1984), p1.
• A stable 1:1 complex with hydrazine has been isolated and found to be a useful, safer replacement for anhydrous hydrazine, e.g. in the solid state reaction with esters to give hydrazides: J. Chem. Soc.,Chem. Commun., 1531 (1995).
• Widely used as a radical trap to inhibit polymerization and peroxidation reactions.