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Chlorimuron-ethyl

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Name

Chlorimuron-ethyl

EINECS N/A
CAS No. 90982-32-4 Density 1.493 g/cm3
PSA 144.96000 LogP 3.37040
Solubility 1.018mg/L(temperature not stated) Melting Point 180-182 °C
Formula C15H15ClN4O6S Boiling Point N/A
Molecular Weight 414.826 Flash Point N/A
Transport Information N/A Appearance colorless crystal
Safety 26-36 Risk Codes 36
Molecular Structure Molecular Structure of 90982-32-4 (Chlorimuron-ethyl) Hazard Symbols IrritantXi
Synonyms

Chlorimuron-ethyl 75%WDG;Chlorimuronethyl ester;Classic;Classic 25DF;DPX-F 6025;Ethyl2-[N-[N-(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl]benzoate;HIT25VP;

Article Data 6

Chlorimuron-ethyl Specification

The Chlorimuron-ethyl is a sulfonyl urea, and pyrimidine derivative. The IUPAC name of this chemical is ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate. With the CAS registry number 90982-32-4, it is also named as Ethyl 2-(((4-chloro-6-methoxypyrimidine-2-yl)aminocarbonyl)aminosulfonyl)benzoate. The classification codes are Agricultural Chemical; Drug / Therapeutic Agent; Herbicide. It is colorless crystals which is soluble in dimethylformamide and dioxane, slightly soluble in acetone and ethanol, insoluble in non-polar solvents such as benzene. What's more, it is used as an herbicide. Additioanlly, this chemical should be stored at the temperature of 2-6 °C.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.33; (5)ACD/BCF (pH 5.5): 2.54; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 19.65; (8)ACD/KOC (pH 7.4): 15.48; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.598; (13)Molar Refractivity: 94.86 cm3; (14)Molar Volume: 277.7 cm3; (15)Polarizability: 37.6×10-24 cm3; (16)Surface Tension: 65.2 dyne/cm; (17)Rotatable Bond Count: 7; (18)Tautomer Count: 7; (19)Exact Mass: 414.040083; (20)MonoIsotopic Mass: 414.040083; (21)Topological Polar Surface Area: 145; (22)Heavy Atom Count: 27; (23)Complexity: 628.

Preparation of Chlorimuron-ethyl: It can be obtained by the following reaction.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(Nc1nc(OC)cc(Cl)n1)NS(=O)(=O)c2ccccc2C(=O)OCC
2. InChI:InChI=1/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
duck LD50 unreported > 2510mg/kg (2510mg/kg)   Farm Chemicals Handbook. Vol. -, Pg. C76, 1991.
rabbit LD50 skin > 2gm/kg (2000mg/kg)   Farm Chemicals Handbook. Vol. -, Pg. C76, 1991.
rat LC50 inhalation > 5gm/m3/4H (5000mg/m3)   Pesticide Manual. Vol. 9, Pg. 147, 1991.
rat LD50 oral 4102mg/kg (4102mg/kg)   "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 323, 1989.

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