Phosphonic acid,P-(2-oxo-3-phenoxypropyl)-, dimethyl ester (40665-68-7)

The Dimethyl (3-phenoxy-2-oxopropyl)phosphonate with the CAS number 40665-68-7 is also called Phosphonic acid,P-(2-oxo-3-phenoxypropyl)-, dimethyl ester. The IUPAC name is 1-dimethoxyphosphoryl-3-phenoxypropan-2-one. Its molecular formula is C₁₁H₁₅O₅P.

The properties of the Dimethyl (3-phenoxy-2-oxopropyl)phosphonate are: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 3.86; (6)ACD/BCF (pH 7.4): 3.86; (7)ACD/KOC (pH 5.5): 91.52; (8)ACD/KOC (pH 7.4): 91.52; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 71.64 Å²; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 61.85 cm³; (15)Molar Volume: 213.4 cm³; (16)Polarizability: 24.52×10^-24cm³; (17)Surface Tension: 40.8 dyne/cm; (18)Enthalpy of Vaporization: 61.66 kJ/mol; (19)Vapour Pressure: 1.16×10^-5 mmHg at 25°C.

Uses: This chemical can react with 11-(2-formyl-5-oxo-cyclopentyl)-undecanoic acid methyl ester to prepare 11-[2-oxo-5-(3-oxo-4-phenoxy-but-1-enyl)-cyclopentyl]-undecanoic acid methyl ester. This reaction needs reagent KOH and solvent CH₂Cl₂ at Ambient temperature. The reaction time is 1.0 hour. The yield is 50%.

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. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then 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)COc1ccccc1
(2)InChI: InChI=1/C11H15O5P/c1-14-17(13,15-2)9-10(12)8-16-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
(3)InChIKey: NQTSTBMCCAVWOS-UHFFFAOYAM