1,2-dihydroaceanthrylene-1,2-dione

• ChemBase ID: 150454
• Molecular Formular: C16H8O2
• Molecular Mass: 232.23352
• Monoisotopic Mass: 232.0524295
• SMILES: c1ccc2c(c1)cc1cccc3c1c2C(=O)C3=O
• Canonical SMILES: O=C1c2c3ccccc3cc3c2c(C1=O)ccc3
• InChI: InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H
• InChIKey: YAIBDWAANBTYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydroaceanthrylene-1,2-dione
• IUPAC Traditional name: aceanthrylene-1,2-dione
• Synonyms: 1,2-Aceanthrylenedione; Aceanthrenequinone; 醋蒽醌; 1,2-苯并苊醌

Database IDs

• CAS Number: 6373-11-1
• MDL Number: MFCD00013265
• PubChem SID: 162244615; 24859705
• PubChem CID: 316765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2504342
• LogD (pH = 7.4): 3.2504342
• Log P: 3.2504342
• Molar Refractivity: 68.9152 cm^3
• Polarizability: 28.522821 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-273 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C16H8O2

DETAILS

Sigma Aldrich - 327972

Packaging
1 g in glass bottle