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

• ChemBase ID: 91628
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: o1c(ccc1)c1cc(ccc1)C1OCCO1
• Canonical SMILES: C1COC(O1)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C13H12O3/c1-3-10(12-5-2-6-14-12)9-11(4-1)13-15-7-8-16-13/h1-6,9,13H,7-8H2
• InChIKey: XVAXJWNKXXTMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04039079
• PubChem SID: 162078327
• PubChem CID: 4228006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6638722
• LogD (pH = 7.4): 2.6638722
• Log P: 2.6638722
• Molar Refractivity: 58.9643 cm^3
• Polarizability: 24.315767 Å^3
• Polar Surface Area: 31.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant