9,10-dihydro(2H8)anthracene-9,10-dione

• ChemBase ID: 134997
• Molecular Formular: C14H8O2
• Molecular Mass: 208.21212
• Monoisotopic Mass: 208.0524295
• SMILES: c1ccc2c(c1)C(=O)c1ccccc1C2=O
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cccc2
• InChI: InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
• InChIKey: RZVHIXYEVGDQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dihydro(^2H₈)anthracene-9,10-dione
• IUPAC Traditional name: (^2H₈)anthracene-9,10-dione
• Synonyms: Anthraquinone-d8; 蒽醌-d8

Database IDs

• CAS Number: 10439-39-1
• MDL Number: MFCD03428089
• PubChem SID: 162229272
• PubChem CID: 15555081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9187062
• LogD (pH = 7.4): 2.9187062
• Log P: 2.9187062
• Molar Refractivity: 61.151 cm^3
• Polarizability: 23.355013 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284-286 °C(lit.)
• Boiling Point: 379-381 °C(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 216.11 by atom % calculation
• Empirical Formula (Hill Notation): C14D8O2

DETAILS

Sigma Aldrich - 617210

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.