1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 89783
• Molecular Formular: C10H6O2
• Molecular Mass: 158.15344
• Monoisotopic Mass: 158.03677943
• SMILES: O=C1c2ccccc2C(=O)C=C1
• Canonical SMILES: O=C1C=CC(=O)c2c1cccc2
• InChI: InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
• InChIKey: FRASJONUBLZVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: naphthoquinone
• Synonyms: 1,4-Naphthoquinone; Naphthoquinone; α-Naphthoquinone; 1,4-Naphthoquinone; naphthalene-1,4-dione; 1,4-NAPHTHOQUINOLINE; 1-(1-Naphthalenyl)-2-(1-pyrrolidinyl)-1-pentanone Hydrochloride; a-Naphyrone Hydrochloride; 1-Naphthyl Pyrovalerone Hydrochloride; 1,4-Naphthoquinone; Naphthalene-1,4-dione 97%; α-萘醌; 1,4-萘醌

Database IDs

• CAS Number: 1349245-31-3; 130-15-4
• EC Number: 204-977-6
• MDL Number: MFCD00001676
• Beilstein Number: 878524
• Merck Index: 146395
• PubChem SID: 162076639; 24849257
• PubChem CID: 8530
• CHEMBL: 55934
• Chemspider ID: 8215
• Wikipedia Title: 1,4-Naphthoquinone

CALCULATED PROPERTIES

• Acid pKa: 12.372473
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4943179
• LogD (pH = 7.4): 1.4943146
• Log P: 1.494318
• Molar Refractivity: 46.1832 cm^3
• Polarizability: 16.826122 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.09 g/L in water
• Melting Point: 119-122 °C(lit.); 119-122°C; 120-124 °C; 120-124°C; 123-125 °C; 126 °C; 128.5°C
• Boiling Point: Begins to sublime at 100 °C
• Flash Point: 142°C(288°F)
• Density: 1.420; 1.422 g/cm3

Safety Information

• Storage Warning: Very Toxic/Light Sensitive
• RTECS: QL7175000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Highly toxic (T+)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 24/25-26-36/37/38-43-50; 25-26-36/37/38-43-50; R:25
• Safety Statements: 26-28-36/37-45-61; 26-36/37-45-61; S:28-29-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H330-H315-H319-H317-H335-H400; H301-H315-H319-H330-H334-H335-H400
• GHS Precautionary statements: P260-P273-P284-P301 + P310-P305 + P351 + P338-P310; P280H-P273-P305+P351+P338-P302+P352-P309-P310
• 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
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: ≥96.5% (HPLC); ≥98.5% (HPLC); 97%; 97+% (dry wt.), cont. up to 5% water
• Grade: puriss.; purum
• Empirical Formula (Hill Notation): C10H6O2

DETAILS

MP Biomedicals - 05209586

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 152757

Packaging
100, 500 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - N377690

1-Naphthyl Pyrovalerone is a structural isomer of Naphyrone (N377700), having the napthyl group attached at the 1, rather than 2, position. The physiological and toxicological properties of this compound have not been reported. This product is intended fo