diethyl [(oxan-2-yloxy)methyl]phosphonate

• ChemBase ID: 92085
• Molecular Formular: C10H21O5P
• Molecular Mass: 252.244501
• Monoisotopic Mass: 252.1126604
• SMILES: P(=O)(COC1OCCCC1)(OCC)OCC
• Canonical SMILES: CCOP(=O)(COC1CCCCO1)OCC
• InChI: InChI=1S/C10H21O5P/c1-3-14-16(11,15-4-2)9-13-10-7-5-6-8-12-10/h10H,3-9H2,1-2H3
• InChIKey: RUPVGTAIRUGQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(oxan-2-yloxy)methyl]phosphonate
• IUPAC Traditional name: diethyl (oxan-2-yloxy)methylphosphonate
• Synonyms: Diethyl [(tetrahydro-2H-pyran-2-yloxy)methyl]phosphonate

Database IDs

• CAS Number: 71885-51-3
• MDL Number: MFCD09263515
• PubChem SID: 162078783
• PubChem CID: 11230495

CALCULATED PROPERTIES

• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5211167
• LogD (pH = 7.4): 1.5211167
• Log P: 1.5211167
• Molar Refractivity: 60.0845 cm^3
• Polarizability: 24.582003 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant