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Metsulfuron methyl

  • Name Metsulfuron methyl
  • EINECSN/A
  • CAS No. 74223-64-6
  • Density1.473 g/cm3
  • PSA157.85000
  • LogP2.03030
  • Solubility27mg/L(temperature not stated)
  • Melting Point158 °C
  • FormulaC14H15N5O6S
  • Boiling Point647.2 °C at 760 mmHg
  • Molecular Weight381.369
  • Flash Point345.2 °C
  • Transport InformationUN3077 9/PG 3
  • Appearancefaint, sweet ester-like white to pale yellow solid
  • Safety60-61
  • Risk Codes50/53
  • Molecular Structure
    Molecular Structure of 74223-64-6 (2-[[[[(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]benzoic acid methyl ester)
  • Hazard SymbolsDangerousN
  • SynonymsDangerousN
  • Article Data7

Metsulfuron methyl Synthetic route

1668-54-8

4-methoxy-6-methyl-1,3,5-triazin-2-amine

26638-43-7

2-methoxycarbonylbenzenesulfonyl chloride

74223-64-6

Metsulfuron-methyl

Conditions
ConditionsYield
In 1-methyl-pyrrolidin-2-one55%
74222-95-0

2-(methoxycarbonyl)benzenesulfonyl isocyanate

1668-54-8

4-methoxy-6-methyl-1,3,5-triazin-2-amine

74223-64-6

Metsulfuron-methyl

Conditions
ConditionsYield
In dichloromethane
In dichloromethane at 20℃; for 16h;
74223-64-6

Metsulfuron-methyl

A

93-58-3

benzoic acid methyl ester

B

57683-71-3

methyl 2-(aminosulfonyl)benzoate

C

74222-95-0

2-(methoxycarbonyl)benzenesulfonyl isocyanate

D

1668-54-8

4-methoxy-6-methyl-1,3,5-triazin-2-amine

E

2-Isocyanato-4-methoxy-6-methyl-[1,3,5]triazine

F

18712-14-6

3-(methoxy)-1,2-benzisothiazole 1,1-dioxide

Conditions
ConditionsYield
at 800℃; for 0.00138889h; Product distribution; study of the pyrolysis of various sulfonylureas; other sulfonylureas and their products;
74223-64-6

Metsulfuron-methyl

A

67-56-1

methanol

B

methyl 2-[[[[(4-hydroxy-6-methyl-1,3,5-triazine-2-yl)amino]carbonyl]amino]sulfonyl]benzoate

Conditions
ConditionsYield
With sodium hydroxide at 25℃; pH=10; Kinetics; Further Variations:; pH-values; Hydrolysis;
74223-64-6

Metsulfuron-methyl

A

1668-54-8

4-methoxy-6-methyl-1,3,5-triazin-2-amine

B

(o-Methoxycarbonylphenylsulfonyl)carbamic acid

Conditions
ConditionsYield
With phosphoric acid In various solvent(s) at 25℃; pH=1.21; Kinetics; Activation energy; Further Variations:; pH-values; Temperatures; Reagents; Hydrolysis;
74223-64-6

Metsulfuron-methyl

methyl 2-[[[[(4-hydroxy-6-methyl-1,3,5-triazine-2-yl)amino]carbonyl]amino]sulfonyl]benzoate

Conditions
ConditionsYield
at 29℃; pH=10; Kinetics; Hydrolysis;
74223-64-6

Metsulfuron-methyl

A

57683-71-3

methyl 2-(aminosulfonyl)benzoate

B

1668-54-8

4-methoxy-6-methyl-1,3,5-triazin-2-amine

C

methyl 2-[[[[(4-hydroxy-6-methyl-1,3,5-triazine-2-yl)amino]carbonyl]amino]sulfonyl]benzoate

D

methyl 2-[[[[[[[(acetylamino)carbonyl]amino]carbonyl]amino]carbonyl]amino]sulfonyl]benzoate

Conditions
ConditionsYield
In water at 45℃; pH=2; Kinetics; Further Variations:; pH-values; Temperatures;
75-24-1

trimethylaluminum

74223-64-6

Metsulfuron-methyl

75-33-2

2-propanethiol

74224-52-5

2-[(4-methoxy-6-methyl-[1,3,5]triazin-2-ylcarbamoyl)-sulfamoyl]-thiobenzoic acid S-isopropyl ester

Conditions
ConditionsYield
With hydrogenchloride; aluminium In toluene
With hydrogenchloride; aluminium In toluene
626-93-7

n-hexan-2-ol

75-24-1

trimethylaluminum

74223-64-6

Metsulfuron-methyl

74223-65-7

2-[(4-methoxy-6-methyl-[1,3,5]triazin-2-ylcarbamoyl)-sulfamoyl]-benzoic acid 1-methyl-pentyl ester

Conditions
ConditionsYield
In dichloromethane; toluene
In dichloromethane; toluene
61-82-5

3(5)-amino-1,2,4-triazole

Al(CH3)3

Al(CH3)3

75-24-1

trimethylaluminum

74223-64-6

Metsulfuron-methyl

A

2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)aminocarbonyl]aminosulfonyl]-N-(1,2,4-triazol-3-yl)benzamide

B

OCH3 on triazine

OCH3 on triazine

Conditions
ConditionsYield
With hydrogenchloride In dichloromethane; toluene

Metsulfuron methyl Specification

The IUPAC name of Metsulfuron-methyl is methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate. With the CAS registry number 74223-64-6, it is also named as 2-(((((4-Methoxy-6-methyl-1,3,5-triazin-2yl)amino)carbonyl)amino)sulfonyl)benzoic acid methyl ester; Brush-off. The product's categories are herbicide; brush controller; alphabetic; herbicides; urea structure; alpha sort; pesticides & metabolites; others chemical reagents. It is white crystalline solid. Inaddition, the solubility in organic solvents is: dichloromethane 121g / L, acetone 36g / L, methanol 7.3g / L, ethanol 2.3g / L, xylene 580mg / L.It is an ultra-high sulfonylurea herbicides and branched-chain amino acid synthesis inhibitors. And it has efficient, broad-spectrum, the  systemic characteristic. This chemical is used to control broad-leaved annual and perennial weeds in wheat field.

The other characteristics of Metsulfuron methyl can be summarized as: 
(1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.09; (4)ACD/LogD (pH 7.4): -0.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.27; (8)ACD/KOC (pH 7.4): 2.02; (9)#H bond acceptors: 11; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.593; (13)Molar Refractivity: 87.82 cm3; (14)Molar Volume: 258.8 cm3; (15)Polarizability: 34.81×10-24 cm3; (16)Surface Tension: 69.1 dyne/cm; (17)Enthalpy of Vaporization: 100.3 kJ/mol; (18)Vapour Pressure: 1.23E-17 mmHg at 25°C; (19)Rotatable Bond Count: 6; (20)Tautomer Count: 9; (21)Exact Mass: 381.074304; (22)MonoIsotopic Mass: 381.074304; (23)Topological Polar Surface Area: 158; (24)Heavy Atom Count: 26.

Preparation of Metsulfuron methyl:
 Added 2-amino-4-methoxy-6-methyl triazine 1.4g, dichloromethane 30ml and 2-sulfonyl isocyanate benzoate 2.4g to the reaction flask, stirred at room temperature for 16h. Rmoved the solvent of filtrate, the residue was ground with chlorobutane to get white crystal.

When you are using Metsulfuron methyl, 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 ans 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(OC)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C;
2. InChI: InChI=1/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21).

The following are the toxicity data of Metsulfuron methyl:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
duck LD50 oral > 2510mg/kg (2510mg/kg)   "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A669, Pg. 1984,
mouse LD50 oral > 5gm/kg (5000mg/kg)   Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 19, Pg. S147, 1994.
rabbit LD50 skin > 2gm/kg (2000mg/kg)   Farm Chemicals Handbook. Vol. -, Pg. C16, 1991.
rat LC50 inhalation > 5gm/m3/4H (5000mg/m3)   "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A669, Pg. 1984,
rat LD50 oral > 5gm/kg (5000mg/kg)   "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A669, Pg. 1984,

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