1,4-benzodioxine

• ChemBase ID: 125134
• Molecular Formular: C8H6O2
• Molecular Mass: 134.13204
• Monoisotopic Mass: 134.03677943
• SMILES: O1C=COc2ccccc12
• Canonical SMILES: C1=COc2c(O1)cccc2
• InChI: InChI=1S/C8H6O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
• InChIKey: HPARLNRMYDSBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-benzodioxine
• IUPAC Systematic name: 1,4-Benzodioxine
• IUPAC Traditional name: 1,4-benzodioxine
• Synonyms: 1,4-Benzodioxine

Database IDs

• CAS Number: 255-37-8
• PubChem SID: 162219484
• PubChem CID: 136071
• Chemspider ID: 119848
• Wikipedia Title: 1,4-Benzodioxine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5604432
• LogD (pH = 7.4): 1.5604432
• Log P: 1.5604432
• Molar Refractivity: 36.393 cm^3
• Polarizability: 14.386131 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 192.85°C (466K)
• Flash Point: 63
• Density: 1.201 g cm^-3
• Vapor Pressure: 183 Pa
• Partition Coefficient: 1.00