DIETHYL 4-CHLOROBENZYLPHOSPHONATE

The Phosphonic acid,P-[(4-chlorophenyl)methyl]-, diethyl ester, with CAS registry number 39225-17-7, belongs to the following product categories: (1)C-C Bond Formation; (2)Horner-Wadsworth-Emmons Reagents; (3)Olefination. It has the systematic name of diethyl (4-chlorobenzyl)phosphonate. This chemical is a kind of clear colorless liquid. What's more, its EINECS is 254-365-8.

Physical properties of Phosphonic acid,P-[(4-chlorophenyl)methyl]-, diethyl ester: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 61.59; (6)ACD/BCF (pH 7.4): 61.59; (7)ACD/KOC (pH 5.5): 664.6; (8)ACD/KOC (pH 7.4): 664.6; (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: 1.5; (14)Molar Refractivity: 64.95 cm³; (15)Molar Volume: 220.5 cm³; (16)Polarizability: 25.75×10^-24cm³; (17)Surface Tension: 38.7 dyne/cm; (18)Density: 1.19 g/cm³; (19)Flash Point: 241.8 °C; (20)Enthalpy of Vaporization: 57.36 kJ/mol; (21)Boiling Point: 352.4 °C at 760 mmHg; (22)Vapour Pressure: 7.84E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-chloro-4-chloromethyl-benzene and phosphorous acid triethyl ester. The yield is about 85%.

When you are using this chemical, please be cautious about it as the following:
The Phosphonic acid,P-[(4-chlorophenyl)methyl]-, diethyl ester irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)CP(=O)(OCC)OCC
(2)InChI: InChI=1/C11H16ClO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3
(3)InChIKey: BVQPVBZRJSFOEZ-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C11H16ClO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3
(5)Std. InChIKey: BVQPVBZRJSFOEZ-UHFFFAOYSA-N