BENZYLPHOSPHONIC ACID

The Phosphonic acid,P-(phenylmethyl)-, with the CAS registry number 6881-57-8, is also known as Phenylmethanephosphonic acid. This chemical's molecular formula is C₇H₉O₃P and formula weight is 172.12. What's more, its IUPAC name is benzylphosphonic acid.

Physical properties of Phosphonic acid,P-(phenylmethyl)- are: (1)ACD/LogP: -0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.39; (4)ACD/LogD (pH 7.4): -3.9; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 45.34 Å²; (11)Index of Refraction: 1.572; (12)Molar Refractivity: 41.11 cm³; (13)Molar Volume: 124.9 cm³; (14)Surface Tension: 61.4 dyne/cm; (15)Density: 1.378 g/cm³; (16)Flash Point: 182.5 °C; (17)Enthalpy of Vaporization: 66.05 kJ/mol; (18)Boiling Point: 378.2 °C at 760 mmHg; (19)Vapour Pressure: 2.15E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by benzylphosphonic acid diethyl ester by heating. This reaction will need reagent conc. hydrochloric acid with the reaction time of 6 hours. The yield is about 87%.

Uses of Phosphonic acid,P-(phenylmethyl)-: it can be used to produce benzyl-phosphonic acid dibenzyl ester. It will need reagent triphenylphosphine, diisopropyl azodicarboxylate and tetrahydrofuran with the reaction time of 30 min. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
It can cause burns and is irritating to eyes, respiratory system and skin. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. When using it, you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CP(=O)(O)O
(2)InChI: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
(3)InChIKey: OGBVRMYSNSKIEF-UHFFFAOYSA-N