Tolclofos-methyl

The O-2,6-Dichloro-p-tolyl O,O-dimethyl phosphorothioate, with the CAS registry number 57018-04-9 and EINECS registry number 260-515-3, has the systematic name of O-(2,6-dichloro-4-methylphenyl) O,O-dimethyl phosphorothioate. It belongs to the product category of Fungicide, and the molecular formula of this chemical is C₉H₁₁Cl₂O₃PS. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes. In addition, it should be sealed and stored at 2-8°C.

The physical properties of O-2,6-Dichloro-p-tolyl O,O-dimethyl phosphorothioate are as following: (1)ACD/LogP: 4.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.03; (4)ACD/LogD (pH 7.4): 4.03; (5)ACD/BCF (pH 5.5): 683.31; (6)ACD/BCF (pH 7.4): 683.31; (7)ACD/KOC (pH 5.5): 3720.67; (8)ACD/KOC (pH 7.4): 3720.67; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 69.59 Å²; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 69.8 cm³; (15)Molar Volume: 214.8 cm³; (16)Polarizability: 27.67×10^-24cm³; (17)Surface Tension: 48.1 dyne/cm; (18)Density: 1.401 g/cm³; (19)Flash Point: 158.5 °C; (20)Enthalpy of Vaporization: 55.89 kJ/mol; (21)Boiling Point: 338.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000191 mmHg at 25°C.

Preparation and uses of O-2,6-Dichloro-p-tolyl O,O-dimethyl phosphorothioate: It can be prepared by 0.105mol 2,6-dichloro-4-methyl phenol and O, O-dimethyl thiophosphoryl chloride. The reaction will need solvent toluene, and acid-binding agent potassium carbonate. The reaction time id 2 hours with the temperature of 60-70°C, and the yield is 29.8g. What's more, it is usually used as organophosphorus germicides.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(cc(Cl)c1OP(=S)(OC)OC)C
(2)InChI: InChI=1/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3
(3)InChIKey: OBZIQQJJIKNWNO-UHFFFAOYAH

The toxicity data is as follows: