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82097-50-5

Basic Information
CAS No.: 82097-50-5
Name: Triasulfuron
Article Data: 8
Molecular Structure:
Molecular Structure of 82097-50-5 (Triasulfuron)
Formula: C14H16ClN5O5S
Molecular Weight: 401.831
Synonyms: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1-(2-(2-Chloroethoxy)phenylsulfonyl)-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (IUPAC);EPA Pesticide Chemical Code 128969;Triasulfuron 95%TC;CGA 131036;Benzenesulfonamide, 2-(2-chloroethoxy)-N-(((4-methoxy-6-methyl-1,3,5-triazin-2-yl)ami-no)carbonyl)-;Triasulphuron;Logran;2-(2-Chloroethoxy)-N-(((4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino)carbonyl)benzenesulfonamide;
EINECS: 232-520-0
Density: 1.472 g/cm3
Melting Point: 178 °C
Appearance: colorless crystals
Hazard Symbols: DangerousN
Risk Codes: 50/53
Safety: 60-61
Transport Information: UN 3077 9/PG 3
PSA: 140.78000
LogP: 2.86130
Downstream Products
82097-01-6
1668-54-8
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    Common name: Triasulfuron Chemical name:2-(2-chloroethoxy)-n-(((4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino)carbonyl)benzenesulfonamide CAS: 82097-50-5 Structural formula: Molecular formula:C14H16CLN5O5S Molecular weight:401.8 Properties:col

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Specification

The IUPAC name of Triasulfuron is 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea. With the CAS registry number 82097-50-5, it is also named as 2-(2-Chloroethoxy)-N-(((4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino)carbonyl)benzenesulfonamide. The product's categories are alphabetic; alpha sort; herbicides; pesticides & metabolites; Q-ZAlphabetic; urea structure. It is colorless crystals which is slightly soluble in acetone, dioxane methane, cyclohexanone, methanol, and slightly soluble in common organic solvents. In addition, this chemical must be stored in the tightly sealed, original containers in a dry, secure, well-ventilated place away from fertilisers, seed, feed and food.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.18; (8)ACD/KOC (pH 7.4): 4.66; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.593; (13)Molar Refractivity: 92.54 cm3; (14)Molar Volume: 272.8 cm3; (15)Polarizability: 36.68×10-24 cm3; (16)Surface Tension: 66.8 dyne/cm; (17)Rotatable Bond Count: 7; (18)Tautomer Count: 9; (19)Exact Mass: 401.056067; (20)MonoIsotopic Mass: 401.056067; (21)Topological Polar Surface Area: 141; (22)Heavy Atom Count: 26; (23)Complexity: 560.

Uses of Triasulfuron: is used for controlling of broadqeaved weeds pre- and post-emergence in wheat, barley and so on. And it also can used in organic synthesis. For example: 4-methoxy-6-methyl-[1,3,5]triazin-2-ylamine can be obtained by Triasulfuron with solvent dimethylsulfoxide at ambient temperature. The reaction time is 3 day(s). The yield is 45 %.

When you are using this chemical, please be cautious about it as the following:
It is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. This material and its container must be disposed of as hazardous waste and avoid release to the environment. Keep out of reach of children, unauthorised persons and animals.

People can use the following data to convert to the molecule structure. 
1. SMILES: ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C;
2. InChI: InChI=1/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21).

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
quail LD50 oral > 2150mg/kg (2150mg/kg)   Pesticide Manual. Vol. 9, Pg. 837, 1991.
rabbit LD50 skin > 2gm/kg (2000mg/kg)   Farm Chemicals Handbook. Vol. -, Pg. C18, 1991.
rat LC50 inhalation > 2320mg/m3/4H (2320mg/m3)   Farm Chemicals Handbook. Vol. -, Pg. C18, 1991.
rat LD50 oral > 5050mg/kg (5050mg/kg)   Farm Chemicals Handbook. Vol. -, Pg. C18, 1991.
rat LD50 skin > 2gm/kg (2000mg/kg)   Pesticide Manual. Vol. 9, Pg. 837, 1991.