1,4-dioxine

• ChemBase ID: 125140
• Molecular Formular: C4H4O2
• Molecular Mass: 84.07336
• Monoisotopic Mass: 84.02112937
• SMILES: O1C=COC=C1
• Canonical SMILES: C1=COC=CO1
• InChI: InChI=1S/C4H4O2/c1-2-6-4-3-5-1/h1-4H
• InChIKey: KVGZZAHHUNAVKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxine
• IUPAC Traditional name: 1,4-dioxin
• Synonyms: p-dioxin; dioxin; 1,4-Dioxin

Database IDs

• CAS Number: 290-67-5
• PubChem SID: 162219490
• PubChem CID: 78968
• Chemspider ID: 71301
• Wikipedia Title: 1,4-Dioxin

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.054178637
• LogD (pH = 7.4): 0.054178637
• Log P: 0.054178637
• Molar Refractivity: 20.8422 cm^3
• Polarizability: 8.287664 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Boiling Point: 75°C

Safety Information

• Main Hazard: highly flammable