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| CAS No.: | 83055-99-6 |
|---|---|
| Name: | Bensulfuron methyl |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C16H18N4O7S |
| Molecular Weight: | 410.408 |
| Synonyms: | Bensulfuron-methyl;Bianmihuanglong;DPX 84;DPX-F 5384;F 5384;Londax;Mariner;Methyl2-[(4,6-dimethoxypyrimidin-2-yl)ureidosulfonylmethyl]benzoate;Methyl2-[[3-(4,6-dimethoxypyrimidin-2-yl)ureido]sulfonylmethyl]benzoate;Methyl a-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-o-toluate; |
| EINECS: | 401-340-6 |
| Density: | 1.437 g/cm3 |
| Melting Point: | 185-188 °C |
| Appearance: | White to pale yellow, odourless solid |
| Hazard Symbols: |
 Xi,  N
|
| Risk Codes: | 43-51/53 |
| Safety: | 2-24-37-61 |
| PSA: | 154.19000 |
| LogP: | 2.47660 |
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Specification
The IUPAC name of Bensulfuron methyl is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate. With the CAS registry number 83055-99-6, it is also named as Methyl bensulfuron. The product's categories are Metabolites Analytical Standards; PAHs Pesticides & Metabolites; A-BAnalytical Standards; Chemical Class; BA - BHEnvironmental Standards; Alphabetic; Herbicides; Pesticides & Metabolites; Urea Structure. It is white odourless solid which has the solubility as follows: dichloromethane 11720mg / L, acetonitrile 5380mg / L, xylene 280mg / L, ethyl acetate 1660mg / L, acetone 1380mg / L, methanol 990mg / L, hexane 3.1mg / L, water 1200mg / L. When heated to decomposition it emits toxic vapors of NOx and SOx. Additioanlly, the storage environment should be ventilate, low-temperature and dry.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.6; (4)ACD/LogD (pH 7.4): 0.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.75; (8)ACD/KOC (pH 7.4): 4.75; (9)#H bond acceptors: 11; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.59; (13)Molar Refractivity: 96.4 cm3; (14)Molar Volume: 285.4 cm3; (15)Polarizability: 38.21×10-24 cm3; (16)Surface Tension: 61.9 dyne/cm; (17)Rotatable Bond Count: 8; (18)Tautomer Count: 5; (19)Exact Mass: 410.08962; (20)MonoIsotopic Mass: 410.08962; (21)Topological Polar Surface Area: 154; (22)Heavy Atom Count: 28; (23)Complexity: 627.
Preparation of Bensulfuron methyl: The o-methyl formate benzyl sulfonyl isocyanate in xylene solution and 2-amino-4,6-dimethoxy pyrimidine reacts for 8 ~ 10h under stirring at room temperature. Steaming out of xylene, washing with chlorobutane and drying, then we can get the product.
Uses of Bensulfuron methyl: It is used as paddy field herbicide. It is also used as intermediate to produce other herbicides, such as bensulfuron, nicosulfuron, cyclosulfamuron, ethoxysulfuron, rimsulfuron, amidosulfuron, flazasulfuron, halosulfuron-methyl, azimsulfuron, pyrazosulfuron-ethyl(NC-311). In addition, this chemical can react with 4-amino-butyric acid and formaldehyde to get 2-[5-(3-carboxy-propyl)-3-(4,6-dimethoxy-pyrimidin-2-yl)-2-oxo-[1,3,5]triazinane-1-sulfonylmethyl]-benzoic acid methyl ester. This reaction which has two steps needs reagent N-methylmorpholine and solvent H2O, dioxane and toluene. The reaction time is 30 min. The yield is 58.4%.
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When you are using this chemical, please be cautious about it as the following:
It not only may cause sensitization by skin contact, but also is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. So people should keep it out of the reach of children and avoid contact with skin. If you want to contact this product, you must wear suitable gloves. Avoid release to the environment. Refer to special instructions / safety data sheets.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)Cc2ccccc2C(=O)OC
2. InChI:InChI=1/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(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 | oral | > 2510mg/kg (2510mg/kg) | Pesticide Manual. Vol. 9, Pg. 62, 1991. | |
| mouse | LD50 | oral | > 10985mg/kg (10985mg/kg) | Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 16, Pg. 343, 1991. | |
| rabbit | LD50 | skin | > 2gm/kg (2000mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C185, 1991. | |
| rat | LC50 | inhalation | > 5gm/m3 (5000mg/m3) | Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 16, Pg. 343, 1991. | |
| rat | LD | intraperitoneal | > 10gm/kg (10000mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0543802, |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 16, Pg. 343, 1991. | |
| rat | LD50 | skin | > 2gm/kg (2000mg/kg) | Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 16, Pg. 343, 1991. |