diethyl ethylphosphonate

• ChemBase ID: 74928
• Molecular Formular: C6H15O3P
• Molecular Mass: 166.155261
• Monoisotopic Mass: 166.07588097
• SMILES: P(=O)(OCC)(OCC)CC
• Canonical SMILES: CCP(=O)(OCC)OCC
• InChI: InChI=1S/C6H15O3P/c1-4-8-10(7,6-3)9-5-2/h4-6H2,1-3H3
• InChIKey: AATNZNJRDOVKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl ethylphosphonate
• IUPAC Traditional name: diethyl ethylphosphonate
• Synonyms: Diethyl ethylphosphonate; Diethyl ethanephosphonate; Ethylphosphonic acid diethyl ester; Diethoxyethylphosphine oxide; NSC 2671; Diethyl ethylphosphonate; 乙基磷酸二乙酯; 乙基膦酸二乙酯

Database IDs

• CAS Number: 78-38-6
• EC Number: 201-111-9
• MDL Number: MFCD00039888
• Beilstein Number: 1756861
• PubChem SID: 162039846; 24869763
• PubChem CID: 6534

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9636359
• LogD (pH = 7.4): 0.9636359
• Log P: 0.9636359
• Molar Refractivity: 40.5122 cm^3
• Polarizability: 16.503685 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-83°C/11mm; 82-83°C/11mm
• Flash Point: >392 °F; 105°C; 105°C(221°F)
• Density: 1.024 g/mL at 20 °C(lit.); 1.025 g/ml; 1.026
• Refractive Index: 1.4160; n20/D 1.417

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: SZ7925000
• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-36-51/53; 22-41-51/53
• Safety Statements: 26-36/37-61; 26-39-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H411; H302-H319-H313-H401-H411
• GHS Precautionary statements: P273-P280-P305 + P351 + P338; P280-P273-P305+P351+P338-P301+P312-P312-P501A
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%
• Empirical Formula (Hill Notation): C6H15O3P

DETAILS

MP Biomedicals - 05202968

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 46089

Packaging
100 mL in glass bottle
Application
Used as an efficient and nonflammable organic phosphate electrolyte for dye-sensitized solar cells1Catalyst for preparation of syndiotactic 1,2-polybutadiene2Additive for
• Cone calorimetry study of polymer systems flame retarded by chemically bonded phosphorus3
• Flame retardants4,5,6

REFERENCES

• Reaction of the lithio-derivative with diethyl carbonate followed by Wadsworth-Emmons olefination (see Appendix 1) provides a route to ɑ-methylacrylic esters in high yield: Synth. Commun., 18, 1349 (1988):