5-hydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 107951
• Molecular Formular: C10H6O3
• Molecular Mass: 174.15284
• Monoisotopic Mass: 174.03169405
• SMILES: Oc1c2C(=O)C=CC(=O)c2ccc1
• Canonical SMILES: O=C1C=CC(=O)c2c1c(O)ccc2
• InChI: InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
• InChIKey: KQPYUDDGWXQXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: juglone; walnut extract
• Synonyms: 5-hydroxy-1,4-Naphthalenedione; Juglone; 5-Hydroxy-1,4-naphthoquinone; 8-HYDROXY-1,4-NAPHTHOQUINONE; 5-hydroxy-1,4-naphthoquinone; 5-hydroxy-p-naphthoquinone; regianin; Juglone; 5-羟基-1,4-萘醌; 胡桃酮; 5-羟基对萘醌

Database IDs

• CAS Number: 481-39-0
• EC Number: 207-567-5
• MDL Number: MFCD00001684
• Beilstein Number: 1909764
• Merck Index: 145629
• PubChem SID: 24881769; 24895654; 162088342
• PubChem CID: 3806
• Chemspider ID: 3674
• Unique Ingredient Identifier: W6Q80SK9L6
• Wikipedia Title: Juglone

CALCULATED PROPERTIES

• Acid pKa: 8.292013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8400576
• LogD (pH = 7.4): 1.7887899
• Log P: 1.8407526
• Molar Refractivity: 48.1641 cm^3
• Polarizability: 17.450624 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: slightly sol. in water
• Apperance: yellow solid
• Melting Point: 161-163 °C(lit.); 161-163°C

Safety Information

• Storage Warning: Light Sensitive
• RTECS: QJ5775000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25-36/37/38; R:25; R25
• Safety Statements: 22-26-36/37/39-45; 26-36/37-45; S:28-29-36/37/39-45; S28 S45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H301-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥95.0% (HPLC); 97%; 99%
• Grade: purum
• Quality: crystallized
• Empirical Formula (Hill Notation): C10H6O3

DETAILS

MP Biomedicals - 05205580

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H47003

Packaging
1, 5 g in glass bottle