ethyl 2-(diethoxyphosphoryl)-2-hydroxyacetate

• ChemBase ID: 168501
• Molecular Formular: C8H17O6P
• Molecular Mass: 240.190741
• Monoisotopic Mass: 240.07627489
• SMILES: P(=O)(C(C(=O)OCC)O)(OCC)OCC
• Canonical SMILES: CCOC(=O)C(P(=O)(OCC)OCC)O
• InChI: InChI=1S/C8H17O6P/c1-4-12-7(9)8(10)15(11,13-5-2)14-6-3/h8,10H,4-6H2,1-3H3
• InChIKey: MDVCTWZZBWHUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(diethoxyphosphoryl)-2-hydroxyacetate
• IUPAC Traditional name: ethyl 2-(diethoxyphosphoryl)-2-hydroxyacetate
• Synonyms: 2-(Diethoxyphosphinyl)-2-hydroxy-acetic Acid Ethyl Ester; (Diethoxyphosphinyl)hydroxy-acetic Acid Ethyl Ester; Ethyl 2-(Diethoxyphosporyl)-2-hydroxyacetate

Database IDs

• CAS Number: 162246-79-9
• PubChem SID: 162262633
• PubChem CID: 45039197

CALCULATED PROPERTIES

• Acid pKa: 10.090719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3207824
• LogD (pH = 7.4): 0.31991002
• Log P: 0.32079354
• Molar Refractivity: 52.8119 cm^3
• Polarizability: 21.740417 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colourless Oil
• Boiling Point: 125-142°C/Oil Pump

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E916440

A useful wittig reagent.