1,4-dihydrochrysene-1,4-dione

• ChemBase ID: 104177
• Molecular Formular: C18H10O2
• Molecular Mass: 258.2708
• Monoisotopic Mass: 258.06807956
• SMILES: O=C1C=CC(=O)c2c1ccc1c3ccccc3ccc21
• Canonical SMILES: O=C1C=CC(=O)c2c1ccc1c2ccc2c1cccc2
• InChI: InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H
• InChIKey: UORKIKBNUWJNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihydrochrysene-1,4-dione
• IUPAC Traditional name: chrysene-1,4-dione
• Synonyms: Chrysene-1,4-dione; 1-4-CHRYSENEQUINONE

Database IDs

• CAS Number: 100900-16-1
• PubChem SID: 162091062
• PubChem CID: 180933

CALCULATED PROPERTIES

• Acid pKa: 12.189772
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4732714
• LogD (pH = 7.4): 3.4732664
• Log P: 3.4732714
• Molar Refractivity: 79.0836 cm^3
• Polarizability: 31.990417 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02154984

(Chrysene-1,4-dione)