1,2-dioxine

• ChemBase ID: 125110
• Molecular Formular: C4H4O2
• Molecular Mass: 84.07336
• Monoisotopic Mass: 84.02112937
• SMILES: O1OC=CC=C1
• Canonical SMILES: O1OC=CC=C1
• InChI: InChI=1S/C4H4O2/c1-2-4-6-5-3-1/h1-4H
• InChIKey: VCZQYTJRWNRPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dioxine
• IUPAC Systematic name: 1,2-Dioxine
• IUPAC Traditional name: 1,2-dioxin
• Synonyms: 1,2-Dioxin

Database IDs

• CAS Number: 289-87-2
• PubChem SID: 162219460
• PubChem CID: 15559065
• Chemspider ID: 10606250
• Wikipedia Title: 1,2-Dioxin

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7384746
• LogD (pH = 7.4): 0.7384746
• Log P: 0.7384746
• Molar Refractivity: 21.821 cm^3
• Polarizability: 8.287664 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true