DIETHYL 2-BROMOETHYLPHOSPHONATE

The Phosphonic acid,P-(2-bromoethyl)-, diethyl ester, with CAS registry number 5324-30-1, belongs to the following product categories: (1)Horner-Emmons Reaction; (2)Synthetic Organic Chemistry; (3)Wittig & Horner-Emmons Reaction; (4)C-C Bond Formation; (5)Horner-Wadsworth-Emmons Reagents; (6)Olefination. It has the systematic name of diethyl (2-bromoethyl)phosphonate. This chemical is a kind of clear colorless to slightly yellow liquid. And it should be stored in the refrigerator.

Physical properties of Phosphonic acid,P-(2-bromoethyl)-, diethyl ester: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 5.37; (6)ACD/BCF (pH 7.4): 5.37; (7)ACD/KOC (pH 5.5): 115.97; (8)ACD/KOC (pH 7.4): 115.97; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 45.34 Å²; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 47.94 cm³; (15)Molar Volume: 177.6 cm³; (16)Polarizability: 19×10^-24cm³; (17)Surface Tension: 35.7 dyne/cm; (18)Density: 1.379 g/cm³; (19)Flash Point: 114.4 °C; (20)Enthalpy of Vaporization: 47.14 kJ/mol; (21)Boiling Point: 253.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0285 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,2-dibromo-ethane and phosphorous acid triethyl ester. This reaction temperature is 160 ℃.

Uses of Phosphonic acid,P-(2-bromoethyl)-, diethyl ester: it can be used to produce vinylphosphonic acid diethyl ester. This reaction will need reagent ethanolic KOH.

When you are using this chemical, please be cautious about it as the following:
The Phosphonic acid,P-(2-bromoethyl)-, diethyl ester irritates to eyes, respiratory system and skin. When use this chemical, do not breathe vapour and avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OCC)(OCC)CCBr
(2)InChI: InChI=1/C6H14BrO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-6H2,1-2H3
(3)InChIKey: PINITSMLVXAASM-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C6H14BrO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-6H2,1-2H3
(5)Std. InChIKey: PINITSMLVXAASM-UHFFFAOYSA-N