cyclohexa-3,5-diene-1,2-dione

• ChemBase ID: 125094
• Molecular Formular: C6H4O2
• Molecular Mass: 108.09476
• Monoisotopic Mass: 108.02112937
• SMILES: C1=CC(=O)C(=O)C=C1
• Canonical SMILES: O=C1C=CC=CC1=O
• InChI: InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H
• InChIKey: WOAHJDHKFWSLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexa-3,5-diene-1,2-dione
• IUPAC Traditional name: o-quinone
• Synonyms: 1,2-benzoquinone; o-benzoquinone; o-quinone; 1,2-Benzoquinone

Database IDs

• CAS Number: 583-63-1
• PubChem SID: 162219444
• PubChem CID: 11421
• CHEBI ID: 17253
• Chemspider ID: 10941
• KEGG ID: C02351
• Unique Ingredient Identifier: SVD1LJ47R7
• Wikipedia Title: 1,2-Benzoquinone

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3284923
• LogD (pH = 7.4): 1.3284923
• Log P: 1.3284923
• Molar Refractivity: 31.179 cm^3
• Polarizability: 10.729253 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 213.3 °C @760 mmHg
• Flash Point: 76.4 °C
• Density: 1.256 g/cm3