tert-Butyl O,O-dimethylphosphonoacetate

The tert-Butyl O,O-dimethylphosphonoacetate with the CAS number 62327-21-3 is also called Acetic acid,2-(dimethoxyphosphinyl)-, 1,1-dimethylethyl ester. The systematic name is tert-butyl (dimethoxyphosphoryl)acetate. Its molecular formula is C₈H₁₇O₅P. This chemical should be stored in dry and cool environment.

The properties of the tert-Butyl O,O-dimethylphosphonoacetate are: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.55; (4)ACD/LogD (pH 7.4): 0.55; (5)ACD/BCF (pH 5.5): 1.55; (6)ACD/BCF (pH 7.4): 1.55; (7)ACD/KOC (pH 5.5): 47.53; (8)ACD/KOC (pH 7.4): 47.53; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 71.64 Å²; (13)Index of Refraction: 1.423; (14)Molar Refractivity: 51.21 cm³; (15)Molar Volume: 200.9 cm³; (16)Polarizability: 20.3×10^-24cm³; (17)Surface Tension: 32.9 dyne/cm; (18)Enthalpy of Vaporization: 51.41 kJ/mol; (19)Vapour Pressure: 0.00505 mmHg at 25°C.

Uses: This chemical can react with 2-bromomethyl-naphthalene to prepare 2-(dimethoxy-phosphoryl)-3-naphthalen-2-yl-propionic acid tert-butyl ester. This reaction needs reagent KH and solvent 1,2-dimethoxy-ethane at temperature of 30 °C. The yield is 61%.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OC)(OC)CC(=O)OC(C)(C)C
(2)InChI: InChI=1/C8H17O5P/c1-8(2,3)13-7(9)6-14(10,11-4)12-5/h6H2,1-5H3
(3)InChIKey: SAZYDWOWLRDDRQ-UHFFFAOYAE