2,5-diphenylcyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 10713
• Molecular Formular: C18H12O2
• Molecular Mass: 260.28668
• Monoisotopic Mass: 260.08372962
• SMILES: C1=C(C(=O)C=C(C1=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1C=C(C(=O)C=C1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H12O2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h1-12H
• InChIKey: QYXHDJJYVDLECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diphenylcyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2,5-diphenylcyclohexa-2,5-diene-1,4-dione
• Synonyms: 2,5-DIPHENYLBENZOQUINONE; 2,5-Diphenylquinone; 2,5-Diphenyl-p-benzoquinone; 2,5-二苯基-对-苯醌

Database IDs

• CAS Number: 844-51-9
• EC Number: 212-680-8
• MDL Number: MFCD00001600
• Beilstein Number: 2051812
• PubChem SID: 160974020
• PubChem CID: 70055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3602896
• LogD (pH = 7.4): 4.3602896
• Log P: 4.3602896
• Molar Refractivity: 79.933 cm^3
• Polarizability: 30.068441 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210°C; 215-219°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 97%