Phosphonic acid,P-[(4-bromophenyl)methyl]-, diethyl ester (38186-51-5)

The CAS register number of Diethy 4-bromobenzylphosphonate is 38186-51-5. It also can be called as 4-Bromobenzylphosphonic acid diethyl ester and the systematic name about this chemical is diethyl (4-bromobenzyl)phosphonate. The molecular formula about this chemical is C₁₁H₁₆BrO₃P and molecular weight is 38186-51-5. It belongs to the following product categories, such as Horner-Emmons Reaction; Synthetic Organic Chemistry; Wittig & Horner-Emmons Reaction and so on.

Physical properties about Diethy 4-bromobenzylphosphonate are: (1)ACD/LogP: 2.70; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 84; (5)ACD/BCF (pH 7.4): 84; (6)ACD/KOC (pH 5.5): 829; (7)ACD/KOC (pH 7.4): 829; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 45.34Ų; (11)Index of Refraction: 1.515; (12)Molar Refractivity: 67.755 cm³; (13)Molar Volume: 224.828 cm³; (14)Polarizability: 26.86x10^-24cm³; (15)Surface Tension: 39.929 dyne/cm; (16)Enthalpy of Vaporization: 59.915 kJ/mol; (17)Boiling Point: 376.023 °C at 760 mmHg.

Preparation: this chemical can be prepared by 1-bromo-4-bromomethyl-benzene and phosphorous acid triethyl ester. The reaction time is 2 hour(s) at heating.

Uses of Diethy 4-bromobenzylphosphonate: it can be used to produce (4-pyrimidin-5-yl-benzyl)-phosphonic acid diethyl ester with 5-tributylstannanyl-pyrimidine at heating. This reaction will need catalyst PdCl₂(PPh₃)₂ and solvent acetonitrile. The yield is about 64%.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(cc1)CP(=O)(OCC)OCC
(2)InChI: InChI=1/C11H16BrO3P/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: IPTXXSZUISGKCJ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C11H16BrO3P/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: IPTXXSZUISGKCJ-UHFFFAOYSA-N