ethyl 2-(acetyloxy)-2-(diethoxyphosphoryl)acetate

• ChemBase ID: 118294
• Molecular Formular: C10H19O7P
• Molecular Mass: 282.227421
• Monoisotopic Mass: 282.08683958
• SMILES: C(P(=O)(OCC)OCC)(OC(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(P(=O)(OCC)OCC)OC(=O)C
• InChI: InChI=1S/C10H19O7P/c1-5-14-9(12)10(17-8(4)11)18(13,15-6-2)16-7-3/h10H,5-7H2,1-4H3
• InChIKey: QHQNXSICNKWLOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(acetyloxy)-2-(diethoxyphosphoryl)acetate
• IUPAC Traditional name: ethyl 2-(acetyloxy)-2-(diethoxyphosphoryl)acetate
• Synonyms: Acetyloxy(diethoxyphosphinyl)acetic Acid Ethyl Ester; Ethyl 2-Acetoxy-2-(diethoxyphosphoryl)acetate; ethyl (acetyloxy)(diethoxyphosphoryl)acetate

Database IDs

• CAS Number: 162246-77-7
• MDL Number: MFCD04039534
• PubChem SID: 162099106
• PubChem CID: 4131038

CALCULATED PROPERTIES

• Acid pKa: 11.83966
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7333057
• LogD (pH = 7.4): 0.7332901
• Log P: 0.7333059
• Molar Refractivity: 61.9634 cm^3
• Polarizability: 25.596916 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/10-3 Torr
• Partition Coefficient: -0.40678

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - E896185

A useful wittig reagent.