1,2-dihydroacenaphthylene-1,2-dione

• ChemBase ID: 109526
• Molecular Formular: C12H6O2
• Molecular Mass: 182.17484
• Monoisotopic Mass: 182.03677943
• SMILES: O=C1C(=O)c2cccc3c2c1ccc3
• Canonical SMILES: O=C1C(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
• InChIKey: AFPRJLBZLPBTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydroacenaphthylene-1,2-dione
• IUPAC Traditional name: acenaphthoquinone
• Synonyms: ACENAPHTHENEQUINONE; Acenaphthenequinone; 1,2-Acenaphthenequinone; Acenaphthenedione; 1,2-Acenaphthylenedione; Acenaphthene-1,2-dione; 1,2-Diketoacenaphthene; Acenaphthoquinone; acenaphthylene-1,2-dione; Acenaphthenequinone; 苊醌

Database IDs

• CAS Number: 82-86-0
• EC Number: 201-441-3
• MDL Number: MFCD00003805
• Beilstein Number: 879172
• PubChem SID: 162095146; 24890613; 24844961
• PubChem CID: 6724
• CHEBI ID: 15342
• CHEMBL: 395653
• Chemspider ID: 6468
• KEGG ID: C02807
• Wikipedia Title: Acenaphthoquinone

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2609575
• LogD (pH = 7.4): 2.2609575
• Log P: 2.2609575
• Molar Refractivity: 52.465 cm^3
• Polarizability: 20.912199 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble (90.1 mg/l) in water
• Apperance: Purple-yellow crystals to brown powder
• Melting Point: 249-252 °C (dec.)(lit.); 253-262°C; 257 – 261 °C (530 – 534 K); 257-260 °C

Safety Information

• RTECS: AB1024500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26-36; 26-37; S26, S37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Irritating
• NFPA704:
  

  0

  2

  0
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C12H6O2

DETAILS

MP Biomedicals - 05211431

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A201

Packaging
25, 100 g in poly bottle

REFERENCES

• Starting material for a three-step synthesis of corannulene: J. Am. Chem. Soc., 119, 10963 (1997), and also of a new C₃₂H₁₂ bowl-shaped aromatic hydrocarbon: Tetrahedron Lett., 38, 741 (1997).