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

• ChemBase ID: 104505
• Molecular Formular: C12H8O2
• Molecular Mass: 184.19072
• Monoisotopic Mass: 184.0524295
• SMILES: O=C1C=CC(=O)C(=C1)c1ccccc1
• Canonical SMILES: O=C1C=CC(=O)C=C1c1ccccc1
• InChI: InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H
• InChIKey: RLQZIECDMISZHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylcyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2-phenylcyclohexa-2,5-diene-1,4-dione
• Synonyms: PHENYLQUINONE; PHENYLBENZOQUINONE; Phenyl-p-benzoquinone; PHENYL-p-QUINONE

Database IDs

• CAS Number: 363-03-1
• EC Number: 206-654-5
• PubChem SID: 162091728
• PubChem CID: 9688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6922016
• LogD (pH = 7.4): 2.6922016
• Log P: 2.6922016
• Molar Refractivity: 55.4809 cm^3
• Polarizability: 20.377937 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DK6650000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02156203

Purity: 95%
Yellow crystals

MP Biomedicals - 05225976

MP Biomedicals Rare Chemical collection