CAS No.57018-04-9,Tolclofos-methyl Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	57018-04-9
Name:	Tolclofos-methyl
Article Data:	5

Formula:	C₉H₁₁Cl₂O₃PS
Molecular Weight:	301.13
Synonyms:	O,O-DimethylO-(2,6-dichloro-4-methylphenyl) phosphorothioate;Rhizolex;Rhizolex T 50;Rizolex;Tolclophos-methyl;O-(2,6-dichloro-4-methylphenyl) O,O-dimethyl phosphorothioate;Tolclofos-methyl;Thiophosphate de O-(2,6-dichloro-4-méthylphényle) et de O,O-diméthyle;phosphorothioic acid, O-(2,6-dichloro-4-methylphenyl) O,O-dimethyl ester;
EINECS:	260-515-3
Density:	1.401 g/cm³
Melting Point:	78-80 °C
Boiling Point:	338.5 °C at 760 mmHg
Flash Point:	158.5 °C
Solubility:	1.10 mg l-1 (25 °C)
Hazard Symbols:	Xi,N
Risk Codes:	43-50/53
Safety:	22-24/25-61-60-37-24
PSA:	69.59000
LogP:	4.84850

Synthetic route

: 2432-12-4
2,6-dichloro-4-methylophenol

: 2524-03-0
dimethyl chlorothiophosphate

: 7757-82-6
sodium sulfate

: 57018-04-9
tolclofos-methyl

Conditions

Conditions	Yield
With potassium carbonate In water; toluene

...Expand

: 2432-12-4
2,6-dichloro-4-methylophenol

: 2524-03-0
dimethyl chlorothiophosphate

: 57018-04-9
tolclofos-methyl

Conditions

Conditions	Yield
With copper(l) chloride; sodium hydroxide In water; toluene at 45 - 50℃; for 4.5h;

: 57018-04-9
tolclofos-methyl

: Mono-demethyl tolclofos-methyl

Conditions

Conditions	Yield
With potassium dimethyldithiocarbamate In ethanol Ambient temperature;	100%

: 57018-04-9
tolclofos-methyl

: 357-57-3
brucine

A: C23H26N2O4*C8H9Cl2O3PS

B: C23H26N2O4*C8H9Cl2O3PS

Conditions

Conditions	Yield
In acetonitrile for 2h; Heating; Yield given. Yields of byproduct given;

...Expand

: 57018-04-9
tolclofos-methyl

: 96790-20-4
2,6-dichloro-4-methylphenyl methyl phosphorochloridothionate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 100 percent / potassium dimethyldithiocarbamate / ethanol / Ambient temperature 2: 33 percent / PCl5 / CH2Cl2 / Ambient temperature View Scheme

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Specification

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:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
duck	LD50	oral	> 5gm/kg (5000mg/kg)	Pesticide Manual. Vol. 9, Pg. 826, 1991.
mouse	LD50	intraperitoneal	1070mg/kg (1070mg/kg)	"Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A508, Pg. 1985,
mouse	LD50	oral	3500mg/kg (3500mg/kg)	"Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A508, Pg. 1985,
mouse	LD50	skin	> 5gm/kg (5000mg/kg)	Japan Pesticide Information. Vol. (41), Pg. 21, 1982.
mouse	LD50	subcutaneous	> 5gm/kg (5000mg/kg)	Japan Pesticide Information. Vol. (41), Pg. 21, 1982.
quail	LD50	oral	> 5gm/kg (5000mg/kg)	Pesticide Manual. Vol. 8, Pg. 810, 1987.
rat	LD50	intraperitoneal	4900mg/kg (4900mg/kg)	"Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A508, Pg. 1985,
rat	LD50	oral	5gm/kg (5000mg/kg)	Farm Chemicals Handbook. Vol. -, Pg. C265, 1991.
rat	LD50	skin	> 5gm/kg (5000mg/kg)	Japan Pesticide Information. Vol. (41), Pg. 21, 1982.
rat	LD50	subcutaneous	> 5gm/kg (5000mg/kg)	Japan Pesticide Information. Vol. (41), Pg. 21, 1982.