Profenofos

The Profenofos, with the CAS registry number 41198-08-7 and EINECS registry number 255-255-2, has the systematic name of O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate. It is a kind of pale yellow liquid with garlic-like odor, and it bleongs to the product categories of Pyridines and Carboxylic Acids. And the molecular formula of this chemical is C₁₁H₁₅BrClO₃PS.

The physical properties of Profenofos are as following: (1)ACD/LogP: 4.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.6; (4)ACD/LogD (pH 7.4): 4.6; (5)ACD/BCF (pH 5.5): 1836.26; (6)ACD/BCF (pH 7.4): 1836.26; (7)ACD/KOC (pH 5.5): 7549.55; (8)ACD/KOC (pH 7.4): 7549.55; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 70.64 Å²; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 80.66 cm³; (15)Molar Volume: 252 cm³; (16)Polarizability: 31.97×10^-24cm³; (17)Surface Tension: 44.7 dyne/cm; (18)Density: 1.482 g/cm³; (19)Flash Point: 196.8 °C; (20)Enthalpy of Vaporization: 62.75 kJ/mol; (21)Boiling Point: 401.8 °C at 760 mmHg; (22)Vapour Pressure: 2.66E-06 mmHg at 25°C.

Preparation of Profenofos: It can be synthesized in a condensation reaction from O-ethyl-S-propyl chloride phosphate and 2-chloro-4-Bromophenol in the presence of acid-binding agent. And O-ethyl-S-propyl chloride phosphate can be prepared from (C₂H₅O)₂PCl, C₂H₅OPCl₂ and PCl₃.

Uses of Profenofos: It is a kind of trinary anisomerous unsystemic broad spectrum pesticide which can control the insects and mites of cotton, vegetables and fruit trees. It is also used as anisomerous organophosphorus insecticides.

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed. It is also very toxic to aquatic organisms, amd may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves; This material and/or its container must be disposed of as hazardous waste; Avoid release to the environment. Refer to special instructions safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1
(2)InChI: InChI=1/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
(3)InChIKey: QYMMJNLHFKGANY-UHFFFAOYAJ

The toxicity data is as follows: