The Phosphonic acid,P-2-propen-1-yl-, dimethyl ester, with the CAS registry number 757-54-0, has the systematic name of dimethyl prop-2-en-1-ylphosphonate. It is a kind of clear colorless liquid. And while dealing with it, you should avoid contacting with skin and eyes. The molecular formula of the chemical is C5H11O3P.
The characteristics of Phosphonic acid,P-2-propen-1-yl-, dimethyl ester are as followings: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.05; (4)ACD/LogD (pH 7.4): 0.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.38; (8)ACD/KOC (pH 7.4): 25.38; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 45.34 Å2; (13)Index of Refraction: 1.408; (14)Molar Refractivity: 35.3 cm3; (15)Molar Volume: 143 cm3; (16)Polarizability: 13.99×10-24cm3; (17)Surface Tension: 28.8 dyne/cm; (18)Density: 1.049 g/cm3; (19)Flash Point: 77.8 °C; (20)Enthalpy of Vaporization: 40.04 kJ/mol; (21)Boiling Point: 181.3 °C at 760 mmHg; (22)Vapour Pressure: 1.17 mmHg at 25°C.
Preparation of Phosphonic acid,P-2-propen-1-yl-, dimethyl ester: This chemical can be prepared by 3-bromo-propene and phosphorous acid trimethyl ester. The reaction will need reagent Br2. The reaction time is 5 hours with temperature of 90°C, and the yield is about 92%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=P(OC)(OC)C\C=C
(2)InChI: InChI=1/C5H11O3P/c1-4-5-9(6,7-2)8-3/h4H,1,5H2,2-3H3
(3)InChIKey: ZOSQAGGCVFVCNO-UHFFFAOYAG
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