ethyl (diethoxyphosphoryl)formate

• ChemBase ID: 138006
• Molecular Formular: C7H15O5P
• Molecular Mass: 210.164761
• Monoisotopic Mass: 210.06571021
• SMILES: CCOC(=O)P(=O)(OCC)OCC
• Canonical SMILES: CCOC(=O)P(=O)(OCC)OCC
• InChI: InChI=1S/C7H15O5P/c1-4-10-7(8)13(9,11-5-2)12-6-3/h4-6H2,1-3H3
• InChIKey: NOJFJZZMRDSOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (diethoxyphosphoryl)formate
• IUPAC Traditional name: ethyl (diethoxyphosphoryl)formate
• Synonyms: Triethyl phosphonoformate; Diethoxyphosphinylformic acid ethyl ester; Ethyl diethoxyphosphinylformate; Triethyl phosphonoformate; 二乙氧基氧膦基甲酸乙酯; 膦酰甲酸三乙酯

Database IDs

• CAS Number: 1474-78-8
• EC Number: 216-016-8
• MDL Number: MFCD00009108
• Beilstein Number: 1781949
• PubChem SID: 162232265; 24848201
• PubChem CID: 65081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3973341
• LogD (pH = 7.4): 1.3973341
• Log P: 1.3973341
• Molar Refractivity: 47.0526 cm^3
• Polarizability: 19.229486 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-129°C/9mm; 135 °C/12 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F; 119°C(246°F)
• Density: 1.11 g/mL at 25 °C(lit.); 1.111
• Refractive Index: 1.4230; n20/D 1.423(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 24-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P363-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (C2H5O)2P(O)COOC2H5

REFERENCES

• Claimed to have advantages over Diethyl carbonate, A12477 for the ɑ-carboethoxylation of ketones: Tetrahedron Lett., 2201 (1966).