2-[4-(furan-2-yl)phenyl]-1,3-dioxolane

• ChemBase ID: 91629
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: O1C(c2ccc(cc2)c2ccco2)OCC1
• Canonical SMILES: C1COC(O1)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C13H12O3/c1-2-12(14-7-1)10-3-5-11(6-4-10)13-15-8-9-16-13/h1-7,13H,8-9H2
• InChIKey: XSQWWBJOWVPDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(furan-2-yl)phenyl]-1,3-dioxolane
• IUPAC Traditional name: 2-[4-(furan-2-yl)phenyl]-1,3-dioxolane
• Synonyms: 2-[4-(1,3-Dioxolan-2-yl)phenyl]furan; 2-[4-(Fur-2-yl)phenyl]-1,3-dioxolane

Database IDs

• MDL Number: MFCD04039080
• PubChem SID: 162078328
• PubChem CID: 5070256

CALCULATED PROPERTIES

• Molar Refractivity: 58.9643 cm^3
• Polarizability: 24.315178 Å^3
• Polar Surface Area: 31.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6638722
• LogD (pH = 7.4): 2.6638722
• Log P: 2.6638722

PROPERTIES

Safety Information

• Storage Warning: Irritant