CAS No.41198-08-7,Profenofos Suppliers

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Basic Information

Molecular Structure:
CAS No.:	41198-08-7
Name:	Profenofos
Article Data:	3

Formula:	C₁₁H₁₅BrClO₃PS
Molecular Weight:	373.635
Synonyms:	O-(4-Bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate;phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester;Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester (9CI);Thiophosphate de O-(4-bromo-2-chlorophényle) et de O-éthyle et de S-propyle;
EINECS:	255-255-2
Density:	1.482 g/cm³
Melting Point:	<25 °C
Boiling Point:	401.8 °C at 760 mmHg
Flash Point:	196.8 °C
Solubility:	28 mg l-1 (25 °C)
Appearance:	pale yellow liquid with garlic-like odor
Hazard Symbols:	Xn,N
Risk Codes:	20/21/22-50/53
Safety:	36/37-60-61
PSA:	70.64000
LogP:	5.76910

Synthetic route

: 41198-08-7
Profenofos

A: 1498-51-7
ethyl phosphodichloridite

B: thiophosphorochloridic acid O-(4-bromo-2-chloro-phenyl) ester S-propyl ester

Conditions

Conditions	Yield
With trichlorophosphate at 100℃; for 4h; Chlorination;	A n/a B 43.9%

: 64-17-5
ethanol

: 41198-08-7
Profenofos

A: 5284-66-2
propanesulfonic acid

B: Phosphoric acid 4-bromo-2-chloro-phenyl ester diethyl ester

Conditions

Conditions	Yield
With 3-chloro-benzenecarboperoxoic acid

...Expand

: 41198-08-7
Profenofos

: 80705-86-8
Phosphoric acid 4-bromo-2-chloro-phenyl ester ethyl ester

Conditions

Conditions	Yield
With water; triethylamine; 3-chloro-benzenecarboperoxoic acid

: 41198-08-7
Profenofos

: 937-14-4
3-chloro-benzenecarboperoxoic acid

A: 5284-66-2
propanesulfonic acid

B: 80705-86-8
Phosphoric acid 4-bromo-2-chloro-phenyl ester ethyl ester

C: 80705-85-7
C11H15BrClO6PS

D: 80705-87-9
C15H12BrCl2O5P

Conditions

Conditions	Yield
In acetone at 25℃; for 1h; Further byproducts given;

...Expand

: 41198-08-7
Profenofos

: 937-14-4
3-chloro-benzenecarboperoxoic acid

A: 5284-66-2
propanesulfonic acid

B: 80705-86-8
Phosphoric acid 4-bromo-2-chloro-phenyl ester ethyl ester

C: 80705-85-7
C11H15BrClO6PS

D: 80705-87-9
C15H12BrCl2O5P

E: 80705-88-0
C16H16Br2Cl2O7P2

Conditions

Conditions	Yield
In acetone at 25℃; for 1h; Product distribution;

...Expand

: 41198-08-7
Profenofos

: 78-92-2, 15892-23-6
iso-butanol

A: 5284-66-2
propanesulfonic acid

B: 80705-86-8
Phosphoric acid 4-bromo-2-chloro-phenyl ester ethyl ester

C: Propane-1-sulfonic acid sec-butyl ester

D: Phosphoric acid 4-bromo-2-chloro-phenyl ester sec-butyl ester ethyl ester

Conditions

Conditions	Yield
With 3-chloro-benzenecarboperoxoic acid	A n/a B 45 % Spectr. C n/a D 55 % Spectr.

...Expand

: 41198-08-7
Profenofos

: O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate

: O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate

Conditions

Conditions	Yield
at 25℃;

: 41198-08-7
Profenofos

: 3964-56-5
4-bromo-2-chlorophenol

Conditions

Conditions	Yield
With C25H32Cl3N2OV; water In chloroform-d1 for 3h; Reagent/catalyst; Time; UV-irradiation;

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Specification

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.

Profenofos 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

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:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
chicken	LD50	oral	1900ug/kg (1.9mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Toxicology and Applied Pharmacology. Vol. 73, Pg. 16, 1984.
mouse	LD50	intraperitoneal	116mg/kg (116mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 781, 1987.
mouse	LD50	oral	162mg/kg (162mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS	Toxicology and Applied Pharmacology. Vol. 73, Pg. 16, 1984.
mouse	LD50	subcutaneous	2gm/kg (2000mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 781, 1987.
rabbit	LD50	oral	700mg/kg (700mg/kg)		Ciba-Geigy Toxicology Data/Indexes. Vol. -, Pg. -, 1977.
rabbit	LD50	skin	192mg/kg (192mg/kg)		Farm Chemicals Handbook. Vol. -, Pg. C87, 1991.
rat	LC50	inhalation	3gm/m³/4H (3000mg/m³)		Pesticide Manual. Vol. 9, Pg. 7705, 1991.
rat	LD50	intraperitoneal	520mg/kg (520mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 781, 1987.
rat	LD50	oral	358mg/kg (358mg/kg)		Pesticide Manual. Vol. 9, Pg. 705, 1991.
rat	LD50	skin	1610mg/kg (1610mg/kg)		Ciba-Geigy Toxicology Data/Indexes. Vol. -, Pg. -, 1977.
rat	LD50	subcutaneous	3200mg/kg (3200mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 781, 1987.
women	LDLo	oral	2240uL/kg (2.24mL/kg)	SENSE ORGANS AND SPECIAL SENSES: MIOSIS (PUPILLARY CONSTRICTION): EYE GASTROINTESTINAL: CHANGE IN STRUCTURE OR FUNCTION OF ESOPHAGUS GASTROINTESTINAL: OTHER CHANGES	Journal of Toxicology, Clinical Toxicology. Vol. 36, Pg. 63, 1998.