diethyl [4-(1,3-dioxolan-2-yl)phenyl]phosphonate

• ChemBase ID: 74921
• Molecular Formular: C13H19O5P
• Molecular Mass: 286.260721
• Monoisotopic Mass: 286.09701034
• SMILES: P(=O)(c1ccc(cc1)C1OCCO1)(OCC)OCC
• Canonical SMILES: CCOP(=O)(c1ccc(cc1)C1OCCO1)OCC
• InChI: InChI=1S/C13H19O5P/c1-3-17-19(14,18-4-2)12-7-5-11(6-8-12)13-15-9-10-16-13/h5-8,13H,3-4,9-10H2,1-2H3
• InChIKey: CINQUYDQNZUQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [4-(1,3-dioxolan-2-yl)phenyl]phosphonate
• IUPAC Traditional name: diethyl 4-(1,3-dioxolan-2-yl)phenylphosphonate
• Synonyms: Diethyl[4-(1,3-dioxolan-2-yl)phenyl]phosphonate

Database IDs

• MDL Number: MFCD01872492
• PubChem SID: 162039839
• PubChem CID: 2773704

CALCULATED PROPERTIES

• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3572
• LogD (pH = 7.4): 2.3572
• Log P: 2.3572
• Molar Refractivity: 71.0874 cm^3
• Polarizability: 28.556667 Å^3