diethyl [1-(diethoxyphosphoryl)ethenyl]phosphonate

• ChemBase ID: 90435
• Molecular Formular: C10H22O6P2
• Molecular Mass: 300.225602
• Monoisotopic Mass: 300.08916168
• SMILES: P(=O)(C(=C)P(=O)(OCC)OCC)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(=C)P(=O)(OCC)OCC)OCC
• InChI: InChI=1S/C10H22O6P2/c1-6-13-17(11,14-7-2)10(5)18(12,15-8-3)16-9-4/h5-9H2,1-4H3
• InChIKey: SLSPWQKLLPYKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [1-(diethoxyphosphoryl)ethenyl]phosphonate
• IUPAC Traditional name: diethyl 1-(diethoxyphosphoryl)ethenylphosphonate
• Synonyms: Tetraethyl vinylidene phosphonate; Tetraethyl ethene-1,1-diylbis(phosphonate) 97%

Database IDs

• CAS Number: 37465-31-9
• MDL Number: MFCD09263518
• PubChem SID: 162077243
• PubChem CID: 11022954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1511276
• LogD (pH = 7.4): 2.1511276
• Log P: 2.1511276
• Molar Refractivity: 68.1169 cm^3
• Polarizability: 28.405731 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-116°C/0.05mm
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold