TRIETHYL 2-PHOSPHONOPROPIONATE

The Propanoic acid,2-(diethoxyphosphinyl)-, ethyl ester, with the CAS registry number 3699-66-9 and EINECS registry number 223-033-4, has the systematic name of ethyl 2-(diethoxyphosphoryl)propanoate. It belongs to the following product categories: Small molecule; C-C Bond Formation; Horner-Wadsworth-Emmons Reagents; Olefination. And the molecular formula of the chemical is C₉H₁₉O₅P.

The characteristics of Propanoic acid,2-(diethoxyphosphinyl)-, ethyl ester are as followings: (1)ACD/LogP: 1.27; (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): 5.38; (6)ACD/BCF (pH 7.4): 5.38; (7)ACD/KOC (pH 5.5): 116.13; (8)ACD/KOC (pH 7.4): 116.13; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 71.64 Å²; (13)Index of Refraction: 1.426; (14)Molar Refractivity: 55.84 cm³; (15)Molar Volume: 217.8 cm³; (16)Polarizability: 22.13×10^-24cm³; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 1.093 g/cm³; (19)Flash Point: 88.9 °C; (20)Enthalpy of Vaporization: 51.4 kJ/mol; (21)Boiling Point: 275.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00507 mmHg at 25°C.

Preparation of Propanoic acid,2-(diethoxyphosphinyl)-, ethyl ester: This chemical can be prepared by 2-bromo-propionic acid ethyl ester and phosphorous acid triethyl ester. It is a kind of michaelis-arbuzov reaction. The reaction time is 10 hours with temperature of 155-160°C, and the yield is about 55.6%. 

Uses of Propanoic acid,2-(diethoxyphosphinyl)-, ethyl ester: It can react with furfural to produce 3-[2]furyl-2-methyl-acrylic acid ethyl ester. This reaction will need reagent NaH, and the menstruum benzene. And the yield is about 97%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Avoid contact with skin and eyes; Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=P(OCC)(OCC)C(C(=O)OCC)C
(2)InChI: InChI=1/C9H19O5P/c1-5-12-9(10)8(4)15(11,13-6-2)14-7-3/h8H,5-7H2,1-4H3
(3)InChIKey: BVSRWCMAJISCTD-UHFFFAOYAL